1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid

C11H11ClFNO2 — CID 112652752

IUPAC1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NCc2cccc(F)c2Cl)CC1
InChIInChI=1S/C11H11ClFNO2/c12-9-7(2-1-3-8(9)13)6-14-11(4-5-11)10(15)16/h1-3,14H,4-6H2,(H,15,16)
InChIKeyKLMLLLVBECBILZ-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.19
Rot. Bonds4

About 1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid

1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid (PubChem CID 112652752) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid
PubChem CID112652752
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Name1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NCc2cccc(F)c2Cl)CC1
InChIInChI=1S/C11H11ClFNO2/c12-9-7(2-1-3-8(9)13)6-14-11(4-5-11)10(15)16/h1-3,14H,4-6H2,(H,15,16)
InChIKeyKLMLLLVBECBILZ-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
N-[(2-chloro-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 112651979
4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride
CID 71432484
2-(2-chloro-3-fluorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 115983494
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylpyrrolidin-3-amine
CID 107423886
(2-chloro-3-fluorophenyl)methylhydrazine
CID 81453607
2-[(2-chloro-3-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 115982757
1-[(4-chlorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81168085
1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538773
1-[[2-(2-fluorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43329539
4-[[(2-chloro-3-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 112652187
4-[(2-chloro-3-fluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 112651890

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid (CID 112652752) is 1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid is O=C(O)C1(NCc2cccc(F)c2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is KLMLLLVBECBILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c12-9-7(2-1-3-8(9)13)6-14-11(4-5-11)10(15)16/h1-3,14H,4-6H2,(H,15,16).
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid?
1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 243.66 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 112652752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).