2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid

C13H15ClFNO2 — CID 43656621

IUPAC2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(F)cc1Cl)CC1CC1
InChIInChI=1S/C13H15ClFNO2/c14-12-5-11(15)4-3-10(12)7-16(8-13(17)18)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,17,18)
InChIKeyVNJCNKKCPIWLIU-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.78
Rot. Bonds6

About 2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid

2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid (PubChem CID 43656621) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
PubChem CID43656621
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(F)cc1Cl)CC1CC1
InChIInChI=1S/C13H15ClFNO2/c14-12-5-11(15)4-3-10(12)7-16(8-13(17)18)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,17,18)
InChIKeyVNJCNKKCPIWLIU-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid (CID 43656621) is 2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(Cc1ccc(F)cc1Cl)CC1CC1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is VNJCNKKCPIWLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-12-5-11(15)4-3-10(12)7-16(8-13(17)18)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,17,18).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid?
2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 271.72 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 43656621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).