N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine

C18H21ClFN — CID 107992020

IUPACN-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(C)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H21ClFN/c1-4-7-21-18(14-5-6-16(19)17(20)11-14)15-9-12(2)8-13(3)10-15/h5-6,8-11,18,21H,4,7H2,1-3H3
InChIKeyQVZYXKBDHRFDQZ-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.18
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine

N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 107992020) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID107992020
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC NameN-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(C)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H21ClFN/c1-4-7-21-18(14-5-6-16(19)17(20)11-14)15-9-12(2)8-13(3)10-15/h5-6,8-11,18,21H,4,7H2,1-3H3
InChIKeyQVZYXKBDHRFDQZ-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.82
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-chloro-3-fluorophenyl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 107994731
N-[(3,4-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 43497580
N-[(3,5-dichlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130464
N-[(3-fluoro-4-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494693
N-[(3,4-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494689
N-[(2,4-dichlorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
CID 63502964
N-[(4-bromophenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 79704331
N-[(3-chlorophenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 79705264
N-[(4-bromo-3-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130155
N-[(4-chloro-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 107998653
N-[(4-chloro-3-fluorophenyl)-(3,5-difluorophenyl)methyl]ethanamine
CID 107992930
N-[(3-chloro-5-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105016393

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine (CID 107992020) is N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)cc(C)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is QVZYXKBDHRFDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-4-7-21-18(14-5-6-16(19)17(20)11-14)15-9-12(2)8-13(3)10-15/h5-6,8-11,18,21H,4,7H2,1-3H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine?
N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 305.82 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 107992020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).