4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid

C17H21F2NO3 — CID 120673939

IUPAC4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N(Cc2ccccc2)CC(F)F)CC1
InChIInChI=1S/C17H21F2NO3/c18-15(19)11-20(10-12-4-2-1-3-5-12)16(21)13-6-8-14(9-7-13)17(22)23/h1-5,13-15H,6-11H2,(H,22,23)
InChIKeyBGTLKXIWEJWILR-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.17
Rot. Bonds6

About 4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673939) has the molecular formula C17H21F2NO3 and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673939
Molecular FormulaC17H21F2NO3
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Name4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N(Cc2ccccc2)CC(F)F)CC1
InChIInChI=1S/C17H21F2NO3/c18-15(19)11-20(10-12-4-2-1-3-5-12)16(21)13-6-8-14(9-7-13)17(22)23/h1-5,13-15H,6-11H2,(H,22,23)
InChIKeyBGTLKXIWEJWILR-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024359
4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672388
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
4-[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 129467722
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
1-N-benzyl-1-N-ethyl-4-N,4-N-dipropylcyclohexane-1,4-dicarboxamide
CID 109148640
2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid
CID 120517973
N,N-bis[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 110190860
N-benzyl-N-(2,2-difluoroethyl)-2-(methylamino)acetamide
CID 119807964
3-amino-N-benzyl-N-(2,2-difluoroethyl)-2-methylbutanamide;hydrochloride
CID 120501786

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120673939) is 4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N(Cc2ccccc2)CC(F)F)CC1.
What is the InChIKey of 4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BGTLKXIWEJWILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c18-15(19)11-20(10-12-4-2-1-3-5-12)16(21)13-6-8-14(9-7-13)17(22)23/h1-5,13-15H,6-11H2,(H,22,23).
What are the key properties of 4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 325.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).