2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine

C16H13ClF4N2 — CID 86696529

IUPAC2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine
SMILESFc1ccc([C@@H]2C[C@H]2CNc2ccnc(Cl)c2C(F)(F)F)cc1
InChIInChI=1S/C16H13ClF4N2/c17-15-14(16(19,20)21)13(5-6-22-15)23-8-10-7-12(10)9-1-3-11(18)4-2-9/h1-6,10,12H,7-8H2,(H,22,23)/t10-,12-/m0/s1
InChIKeyCGAWBWRIFJFNMK-JQWIXIFHSA-N
MW344.74 g/mol
LogP5.11
Rot. Bonds4

About 2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine

2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine (PubChem CID 86696529) has the molecular formula C16H13ClF4N2 and a molecular weight of 344.74 g/mol. Its IUPAC name is 2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine
PubChem CID86696529
Molecular FormulaC16H13ClF4N2
Molecular Weight344.74 g/mol
Exact Mass344.07
IUPAC Name2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine
SMILESFc1ccc([C@@H]2C[C@H]2CNc2ccnc(Cl)c2C(F)(F)F)cc1
InChIInChI=1S/C16H13ClF4N2/c17-15-14(16(19,20)21)13(5-6-22-15)23-8-10-7-12(10)9-1-3-11(18)4-2-9/h1-6,10,12H,7-8H2,(H,22,23)/t10-,12-/m0/s1
InChIKeyCGAWBWRIFJFNMK-JQWIXIFHSA-N
XLogP5.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.74
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of 2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine (CID 86696529) is 2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for 2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine is Fc1ccc([C@@H]2C[C@H]2CNc2ccnc(Cl)c2C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine?
The InChIKey is CGAWBWRIFJFNMK-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H13ClF4N2/c17-15-14(16(19,20)21)13(5-6-22-15)23-8-10-7-12(10)9-1-3-11(18)4-2-9/h1-6,10,12H,7-8H2,(H,22,23)/t10-,12-/m0/s1.
What are the key properties of 2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine?
2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine has a molecular weight of 344.74 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 86696529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).