1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine

C17H19ClFN — CID 107892082

IUPAC1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
SMILESCc1cccc(CCC(N)Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C17H19ClFN/c1-12-3-2-4-13(9-12)5-7-15(20)10-14-6-8-16(18)17(19)11-14/h2-4,6,8-9,11,15H,5,7,10,20H2,1H3
InChIKeySQZPAAFOXJBHJI-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.29
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine

1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine (PubChem CID 107892082) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
PubChem CID107892082
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC Name1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
SMILESCc1cccc(CCC(N)Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C17H19ClFN/c1-12-3-2-4-13(9-12)5-7-15(20)10-14-6-8-16(18)17(19)11-14/h2-4,6,8-9,11,15H,5,7,10,20H2,1H3
InChIKeySQZPAAFOXJBHJI-UHFFFAOYSA-N
XLogP4.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-bis(3-methylphenyl)butan-2-amine
CID 62390102
1-(2-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
CID 62365879
1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
CID 105133510
1-(4-chloro-3-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine
CID 107892055
1-(4-chloro-3-fluorophenyl)-3-(2,6-dichlorophenyl)propan-2-amine
CID 107884616
1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)propan-2-amine
CID 62604498
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-amine
CID 107884756
1-(furan-3-yl)-4-(3-methylphenyl)butan-2-amine
CID 105177799
4-[2-bromo-4-(3-methylphenyl)butyl]-1,2-dichlorobenzene
CID 63530265
1-(4-chloro-3-fluorophenyl)-3-methoxypropan-2-amine
CID 107884589
1-(2-chloro-4,5-difluorophenyl)-2-(3-methylphenyl)ethanamine
CID 107475984
2-(4-chloro-3-fluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanamine
CID 107885313

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine (CID 107892082) is 1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine is Cc1cccc(CCC(N)Cc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine?
The InChIKey is SQZPAAFOXJBHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-12-3-2-4-13(9-12)5-7-15(20)10-14-6-8-16(18)17(19)11-14/h2-4,6,8-9,11,15H,5,7,10,20H2,1H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine?
1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine has a molecular weight of 291.80 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine is sourced from PubChem (CID 107892082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).