N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine

C19H22ClF3N2O — CID 87977971

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCC(CCc1cccc(OC(F)(F)F)c1)CN(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C19H22ClF3N2O/c1-14(12-25(2)13-16-8-9-18(20)24-11-16)6-7-15-4-3-5-17(10-15)26-19(21,22)23/h3-5,8-11,14H,6-7,12-13H2,1-2H3
InChIKeyIRWDVUNJVZABGH-UHFFFAOYSA-N
MW386.85 g/mol
LogP5.33
Rot. Bonds8

About N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine

N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine (PubChem CID 87977971) has the molecular formula C19H22ClF3N2O and a molecular weight of 386.85 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine
PubChem CID87977971
Molecular FormulaC19H22ClF3N2O
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCC(CCc1cccc(OC(F)(F)F)c1)CN(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C19H22ClF3N2O/c1-14(12-25(2)13-16-8-9-18(20)24-11-16)6-7-15-4-3-5-17(10-15)26-19(21,22)23/h3-5,8-11,14H,6-7,12-13H2,1-2H3
InChIKeyIRWDVUNJVZABGH-UHFFFAOYSA-N
XLogP5.33
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 55.33
H-Bond Donors ≤ 50
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 N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine (CID 87977971) is N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine is CC(CCc1cccc(OC(F)(F)F)c1)CN(C)Cc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine?
The InChIKey is IRWDVUNJVZABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N2O/c1-14(12-25(2)13-16-8-9-18(20)24-11-16)6-7-15-4-3-5-17(10-15)26-19(21,22)23/h3-5,8-11,14H,6-7,12-13H2,1-2H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine?
N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine has a molecular weight of 386.85 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N,2-dimethyl-4-[3-(trifluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 87977971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).