2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine

C19H21ClF4N2O — CID 11741989

IUPAC2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
SMILESCOc1ccc(F)cc1C(C)(C)CC(N)(Cc1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H21ClF4N2O/c1-17(2,14-9-13(21)4-5-15(14)27-3)11-18(25,19(22,23)24)10-12-6-7-26-16(20)8-12/h4-9H,10-11,25H2,1-3H3
InChIKeyUOVJOIMFYPVUQS-UHFFFAOYSA-N
MW404.84 g/mol
LogP5.05
Rot. Bonds6

About 2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine

2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine (PubChem CID 11741989) has the molecular formula C19H21ClF4N2O and a molecular weight of 404.84 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
PubChem CID11741989
Molecular FormulaC19H21ClF4N2O
Molecular Weight404.84 g/mol
Exact Mass404.13
IUPAC Name2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
SMILESCOc1ccc(F)cc1C(C)(C)CC(N)(Cc1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C19H21ClF4N2O/c1-17(2,14-9-13(21)4-5-15(14)27-3)11-18(25,19(22,23)24)10-12-6-7-26-16(20)8-12/h4-9H,10-11,25H2,1-3H3
InChIKeyUOVJOIMFYPVUQS-UHFFFAOYSA-N
XLogP5.05
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine (CID 11741989) is 2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine is COc1ccc(F)cc1C(C)(C)CC(N)(Cc1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
The InChIKey is UOVJOIMFYPVUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF4N2O/c1-17(2,14-9-13(21)4-5-15(14)27-3)11-18(25,19(22,23)24)10-12-6-7-26-16(20)8-12/h4-9H,10-11,25H2,1-3H3.
What are the key properties of 2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine?
2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine has a molecular weight of 404.84 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine is sourced from PubChem (CID 11741989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).