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

C18H21ClFN — CID 103042950

IUPAC1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
SMILESCNC(CCc1ccccc1C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN/c1-13-5-3-4-6-15(13)8-9-16(21-2)11-14-7-10-18(20)17(19)12-14/h3-7,10,12,16,21H,8-9,11H2,1-2H3
InChIKeyHYDXZJQNXDBJAT-UHFFFAOYSA-N
MW305.82 g/mol
LogP4.55
Rot. Bonds6

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

1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine (PubChem CID 103042950) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
PubChem CID103042950
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
SMILESCNC(CCc1ccccc1C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN/c1-13-5-3-4-6-15(13)8-9-16(21-2)11-14-7-10-18(20)17(19)12-14/h3-7,10,12,16,21H,8-9,11H2,1-2H3
InChIKeyHYDXZJQNXDBJAT-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.82
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chlorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
CID 62367103
1-(3-chloro-4-fluorophenyl)-N-ethyl-3-(2-methylphenyl)propan-2-amine
CID 103039913
1-(3-chloro-4-fluorophenyl)-N-methylpentan-2-amine
CID 103039854
1-(3-bromophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine
CID 63528467
1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 103043196
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 103039975
4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene
CID 63530266
1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 103039859
1-(4-chloro-3-fluorophenyl)-3-(2-chlorophenyl)-N-methylpropan-2-amine
CID 107884614
3-(3-chloro-4-fluorophenyl)-N-methyl-2-(2-methylphenyl)propan-1-amine
CID 103041125
1-(3-bromo-4-fluorophenyl)-3-(2-chlorophenyl)-N-methylpropan-2-amine
CID 63414842
1-(3-chloro-4-fluorophenyl)-N-methyl-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 103040177

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine (CID 103042950) is 1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine is CNC(CCc1ccccc1C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine?
The InChIKey is HYDXZJQNXDBJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-13-5-3-4-6-15(13)8-9-16(21-2)11-14-7-10-18(20)17(19)12-14/h3-7,10,12,16,21H,8-9,11H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine?
1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine has a molecular weight of 305.82 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-methyl-4-(2-methylphenyl)butan-2-amine is sourced from PubChem (CID 103042950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).