ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate

C16H21F2NO2 — CID 70818349

IUPACethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(F)(F)CCC1NCc1ccccc1
InChIInChI=1S/C16H21F2NO2/c1-2-21-15(20)13-10-16(17,18)9-8-14(13)19-11-12-6-4-3-5-7-12/h3-7,13-14,19H,2,8-11H2,1H3
InChIKeyQEYQZJIPKJJSMO-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.14
Rot. Bonds5

About ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate

ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate (PubChem CID 70818349) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
PubChem CID70818349
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Nameethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(F)(F)CCC1NCc1ccccc1
InChIInChI=1S/C16H21F2NO2/c1-2-21-15(20)13-10-16(17,18)9-8-14(13)19-11-12-6-4-3-5-7-12/h3-7,13-14,19H,2,8-11H2,1H3
InChIKeyQEYQZJIPKJJSMO-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-ethyl (1S,2R)-2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818344
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156633883
trans-ethyl (1S,2S)-2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate
CID 66658187
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate
CID 158606439
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
CID 72761340
ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate
CID 118309045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate (CID 70818349) is ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate is CCOC(=O)C1CC(F)(F)CCC1NCc1ccccc1.
What is the InChIKey of ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate?
The InChIKey is QEYQZJIPKJJSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-2-21-15(20)13-10-16(17,18)9-8-14(13)19-11-12-6-4-3-5-7-12/h3-7,13-14,19H,2,8-11H2,1H3.
What are the key properties of ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate?
ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate has a molecular weight of 297.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 70818349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).