4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine

C23H22Cl2FN — CID 19073663

IUPAC4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine
SMILESCC(CN)C(Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C23H22Cl2FN/c1-15(14-27)20(11-16-7-10-21(24)22(25)12-16)18-8-9-19(23(26)13-18)17-5-3-2-4-6-17/h2-10,12-13,15,20H,11,14,27H2,1H3
InChIKeyALKQVMJZHPSCOC-UHFFFAOYSA-N
MW402.34 g/mol
LogP6.72
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine

4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine (PubChem CID 19073663) has the molecular formula C23H22Cl2FN and a molecular weight of 402.34 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine
PubChem CID19073663
Molecular FormulaC23H22Cl2FN
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC Name4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine
SMILESCC(CN)C(Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C23H22Cl2FN/c1-15(14-27)20(11-16-7-10-21(24)22(25)12-16)18-8-9-19(23(26)13-18)17-5-3-2-4-6-17/h2-10,12-13,15,20H,11,14,27H2,1H3
InChIKeyALKQVMJZHPSCOC-UHFFFAOYSA-N
XLogP6.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Cis-2-((2S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)ethanamine
CID 24857759
1-(1-(3,4-Dichlorophenyl)cyclohexyl)-3-methylbutan-1-amine
CID 24860903
trans-((2R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 53320779
cis-2-((2R,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)ethanamine
CID 16656803
C-[3-(3,4-Dichloro-phenyl)-bicyclo[2.2.2]oct-2-yl]-methylamine
CID 20161638
1-[(2S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylmethanamine
CID 53316823
cis-((2S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 53319479
1-[(2S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylmethanamine
CID 53319480
1-[(2R,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylmethanamine
CID 53319481
1-[(2R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylmethanamine
CID 53320328
trans-((2S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 53320780
cis-((2R,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 53324763

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine?
The IUPAC name of 4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine (CID 19073663) is 4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine is CC(CN)C(Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine?
The InChIKey is ALKQVMJZHPSCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN/c1-15(14-27)20(11-16-7-10-21(24)22(25)12-16)18-8-9-19(23(26)13-18)17-5-3-2-4-6-17/h2-10,12-13,15,20H,11,14,27H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine?
4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine has a molecular weight of 402.34 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine is sourced from PubChem (CID 19073663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).