4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid

C17H21F2NO2 — CID 122032249

IUPAC4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCC2(c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C17H21F2NO2/c18-12-3-6-14(15(19)9-12)17(7-8-17)10-20-13-4-1-11(2-5-13)16(21)22/h3,6,9,11,13,20H,1-2,4-5,7-8,10H2,(H,21,22)
InChIKeyULXKBSILAJHCIX-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.23
Rot. Bonds5

About 4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid

4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 122032249) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID122032249
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Name4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCC2(c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C17H21F2NO2/c18-12-3-6-14(15(19)9-12)17(7-8-17)10-20-13-4-1-11(2-5-13)16(21)22/h3,6,9,11,13,20H,1-2,4-5,7-8,10H2,(H,21,22)
InChIKeyULXKBSILAJHCIX-UHFFFAOYSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-(2,4-difluorophenyl)-3-ethylcyclobutyl]methyl]cyclopropanamine
CID 64999495
cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678235
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
ethyl N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]carbamate
CID 110479352
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
4-[[1-[(4-fluorophenyl)methyl]-2-hydroxycyclopentyl]methylamino]cyclohexane-1-carboxylic acid
CID 122033506
4-[[1-(4-bromophenyl)cyclobutyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030564
4-[[1-(3-bromophenyl)cyclobutyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030570
4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 162632420
(2R)-2-amino-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]propanamide;hydrochloride
CID 120873749
4-[[1-(3-methylphenyl)cyclohexyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030435
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid (CID 122032249) is 4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCC2(c3ccc(F)cc3F)CC2)CC1.
What is the InChIKey of 4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ULXKBSILAJHCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2/c18-12-3-6-14(15(19)9-12)17(7-8-17)10-20-13-4-1-11(2-5-13)16(21)22/h3,6,9,11,13,20H,1-2,4-5,7-8,10H2,(H,21,22).
What are the key properties of 4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 309.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122032249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).