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

C17H19ClFN — CID 105133510

IUPAC1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
SMILESCc1cccc(CCC(N)Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C17H19ClFN/c1-12-3-2-4-13(9-12)5-8-16(20)10-14-6-7-15(19)11-17(14)18/h2-4,6-7,9,11,16H,5,8,10,20H2,1H3
InChIKeyRARAYMUBRKPQFN-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.29
Rot. Bonds5

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

1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine (PubChem CID 105133510) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
PubChem CID105133510
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
SMILESCc1cccc(CCC(N)Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C17H19ClFN/c1-12-3-2-4-13(9-12)5-8-16(20)10-14-6-7-15(19)11-17(14)18/h2-4,6-7,9,11,16H,5,8,10,20H2,1H3
InChIKeyRARAYMUBRKPQFN-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-(2-chloro-4-fluorophenyl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105133367
1-(2-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
CID 62365879
1-(4-chloro-3-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
CID 107892082
1,4-bis(3-methylphenyl)butan-2-amine
CID 62390102
1-(4-fluoro-2-methylphenyl)-4-phenylbutan-2-amine
CID 114347745
1-(2-chloro-5-fluorophenyl)-3-(3-methylphenyl)propan-1-ol
CID 105397604
1-(2,4-difluorophenyl)-4-phenylbutan-2-amine
CID 62196088
1-(2-chloro-4-fluorophenyl)-3-(3,5-difluorophenyl)propan-2-amine
CID 62603337
3-(2-chloro-4-fluorophenyl)-N-methyl-2-(3-methylphenyl)propan-1-amine
CID 79416930
1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
CID 55118420
1-(2,4-dichlorophenyl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105132746
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine (CID 105133510) is 1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine is Cc1cccc(CCC(N)Cc2ccc(F)cc2Cl)c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine?
The InChIKey is RARAYMUBRKPQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-12-3-2-4-13(9-12)5-8-16(20)10-14-6-7-15(19)11-17(14)18/h2-4,6-7,9,11,16H,5,8,10,20H2,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine?
1-(2-chloro-4-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-(2-chloro-4-fluorophenyl)-4-(3-methylphenyl)butan-2-amine is sourced from PubChem (CID 105133510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).