1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

C16H19F2NO4 — CID 120544682

IUPAC1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1ccccc1OC(F)F
InChIInChI=1S/C16H19F2NO4/c17-15(18)23-12-7-3-2-6-11(12)13(20)19-10-16(14(21)22)8-4-1-5-9-16/h2-3,6-7,15H,1,4-5,8-10H2,(H,19,20)(H,21,22)
InChIKeyMSZJLRZBSNZAQO-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.05
Rot. Bonds6

About 1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544682) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544682
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1ccccc1OC(F)F
InChIInChI=1S/C16H19F2NO4/c17-15(18)23-12-7-3-2-6-11(12)13(20)19-10-16(14(21)22)8-4-1-5-9-16/h2-3,6-7,15H,1,4-5,8-10H2,(H,19,20)(H,21,22)
InChIKeyMSZJLRZBSNZAQO-UHFFFAOYSA-N
XLogP3.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543771
1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544590
1-[[2-(difluoromethoxy)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 81158711
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
1-[[(2-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115432966
N-benzyl-2-(difluoromethoxy)benzamide
CID 40548463
2-(difluoromethoxy)-N-propylbenzamide
CID 60654909
1-[[[3-(difluoromethoxy)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369254
N-[1-(aminomethyl)cyclopentyl]-2-(difluoromethoxy)benzamide
CID 63754520
1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435717
N-(1-cyanocyclohexyl)-2-(difluoromethoxy)benzamide
CID 60704762
1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544364

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120544682) is 1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1ccccc1OC(F)F.
What is the InChIKey of 1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MSZJLRZBSNZAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c17-15(18)23-12-7-3-2-6-11(12)13(20)19-10-16(14(21)22)8-4-1-5-9-16/h2-3,6-7,15H,1,4-5,8-10H2,(H,19,20)(H,21,22).
What are the key properties of 1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).