trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C17H12Cl2F3NO — CID 2177123

IUPACtrans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C17H12Cl2F3NO/c18-16(19)13(10-6-2-1-3-7-10)14(16)15(24)23-12-9-5-4-8-11(12)17(20,21)22/h1-9,13-14H,(H,23,24)/t13-,14+/m1/s1
InChIKeyKURGVKCHBFOSBV-KGLIPLIRSA-N
MW374.19 g/mol
LogP5.23
Rot. Bonds3

About trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 2177123) has the molecular formula C17H12Cl2F3NO and a molecular weight of 374.19 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID2177123
Molecular FormulaC17H12Cl2F3NO
Molecular Weight374.19 g/mol
Exact Mass373.02
IUPAC Nametrans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C17H12Cl2F3NO/c18-16(19)13(10-6-2-1-3-7-10)14(16)15(24)23-12-9-5-4-8-11(12)17(20,21)22/h1-9,13-14H,(H,23,24)/t13-,14+/m1/s1
InChIKeyKURGVKCHBFOSBV-KGLIPLIRSA-N
XLogP5.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.19
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64837457
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-4-fluorobenzoic acid
CID 140860309
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103549795
(1R,6R)-6-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897574
2-N-benzyl-1-N-[2-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109135080
2,2-dichloro-N-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2885035
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
(1R,2S,3S,4R)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124719476
(1S,2S,3R,4R)-3-[[2-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719754
trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2267020

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 2177123) is trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl.
What is the InChIKey of trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is KURGVKCHBFOSBV-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO/c18-16(19)13(10-6-2-1-3-7-10)14(16)15(24)23-12-9-5-4-8-11(12)17(20,21)22/h1-9,13-14H,(H,23,24)/t13-,14+/m1/s1.
What are the key properties of trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 374.19 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 2177123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).