N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate

C32H39F4NO8 — CID 157331433

IUPACN-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CC)CC1C(F)F.CCOC(=O)[C@H]1C[C@H]1C(F)F.O=C=O.O=C=O.c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/C14H15N.C9H14F2O2.C7H10F2O2.2CO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-3-9(8(12)13-4-2)5-6(9)7(10)11;1-2-11-7(10)5-3-4(5)6(8)9;2*2-1-3/h1-10,15H,11-12H2;6-7H,3-5H2,1-2H3;4-6H,2-3H2,1H3;;/t;;4-,5+;;/m..1../s1
InChIKeyBFIFWUBRXCYFRV-GOQDEIQVSA-N
MW641.66 g/mol
LogP5.49
Rot. Bonds11

About N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate

N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate (PubChem CID 157331433) has the molecular formula C32H39F4NO8 and a molecular weight of 641.66 g/mol. Its IUPAC name is N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate.

Molecular Properties

Compound NameN-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate
PubChem CID157331433
Molecular FormulaC32H39F4NO8
Molecular Weight641.66 g/mol
Exact Mass641.26
IUPAC NameN-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CC)CC1C(F)F.CCOC(=O)[C@H]1C[C@H]1C(F)F.O=C=O.O=C=O.c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/C14H15N.C9H14F2O2.C7H10F2O2.2CO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-3-9(8(12)13-4-2)5-6(9)7(10)11;1-2-11-7(10)5-3-4(5)6(8)9;2*2-1-3/h1-10,15H,11-12H2;6-7H,3-5H2,1-2H3;4-6H,2-3H2,1H3;;/t;;4-,5+;;/m..1../s1
InChIKeyBFIFWUBRXCYFRV-GOQDEIQVSA-N
XLogP5.49
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-ethyl (1S,2S)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 131213145
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 162471277
carbon dioxide;cis-ethyl (1R,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 161093446
ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818349
cis-ethyl (1S,2R)-2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818344
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
CID 54049560
trans-(1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylic acid
CID 70637110
ethyl 2-(difluoromethyl)-1-formylcyclopropane-1-carboxylate
CID 134469345
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate?
The IUPAC name of N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate (CID 157331433) is N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate.
What is the SMILES notation for N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate?
The canonical SMILES for N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate is CCOC(=O)C1(CC)CC1C(F)F.CCOC(=O)[C@H]1C[C@H]1C(F)F.O=C=O.O=C=O.c1ccc(CNCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate?
The InChIKey is BFIFWUBRXCYFRV-GOQDEIQVSA-N. The full InChI is InChI=1S/C14H15N.C9H14F2O2.C7H10F2O2.2CO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-3-9(8(12)13-4-2)5-6(9)7(10)11;1-2-11-7(10)5-3-4(5)6(8)9;2*2-1-3/h1-10,15H,11-12H2;6-7H,3-5H2,1-2H3;4-6H,2-3H2,1H3;;/t;;4-,5+;;/m..1../s1.
What are the key properties of N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate?
N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate has a molecular weight of 641.66 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenylmethanamine;bis(carbon dioxide);cis-ethyl (1S,2R)-2-(difluoromethyl)cyclopropane-1-carboxylate;ethyl 2-(difluoromethyl)-1-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 157331433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).