[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine

C20H21ClF3N — CID 134217588

IUPAC[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine
SMILESCc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1CN
InChIInChI=1S/C20H21ClF3N/c1-12-9-17(10-19(21)14(12)3)18(20(22,23)24)7-5-15-4-6-16(11-25)13(2)8-15/h4-10,18H,11,25H2,1-3H3/b7-5+
InChIKeyQQLAFKCVVDDYEE-FNORWQNLSA-N
MW367.84 g/mol
LogP6.08
Rot. Bonds4

About [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine

[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine (PubChem CID 134217588) has the molecular formula C20H21ClF3N and a molecular weight of 367.84 g/mol. Its IUPAC name is [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine
PubChem CID134217588
Molecular FormulaC20H21ClF3N
Molecular Weight367.84 g/mol
Exact Mass367.13
IUPAC Name[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine
SMILESCc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1CN
InChIInChI=1S/C20H21ClF3N/c1-12-9-17(10-19(21)14(12)3)18(20(22,23)24)7-5-15-4-6-16(11-25)13(2)8-15/h4-10,18H,11,25H2,1-3H3/b7-5+
InChIKeyQQLAFKCVVDDYEE-FNORWQNLSA-N
XLogP6.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.84
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine with MolForge

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Related Compounds

2'-Chlorobiphenyl-2-methylamine
CID 1393052
[3-Chloranyl-4-(2-ethylphenyl)phenyl]methanamine
CID 132281885
1-(2-Chlorobiphenyl-4-Yl)methanamine
CID 108392773
[3-Chloranyl-4-(2-fluorophenyl)phenyl]methanamine
CID 108393366
[4-[2-Chloro-5-(trifluoromethyl)phenyl]phenyl]methanamine
CID 82039681
3'-Chloro(1,1'-biphenyl)-4-methanamine
CID 1394339
[3-Chloranyl-4-(2-methylphenyl)phenyl]methanamine
CID 108392790
[3-Chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
CID 132281886
[3-[2-Chloro-5-(trifluoromethyl)phenyl]phenyl]methanamine
CID 82039680
(3'-Chloro-[1,1'-biphenyl]-4-yl)methanamine hydrochloride
CID 57365261
3'-Chlorobiphenyl-2-methylamine
CID 1392233
3'-Chloro-biphenyl-3-methanamine
CID 1393558

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine?
The IUPAC name of [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine (CID 134217588) is [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine.
What is the SMILES notation for [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine?
The canonical SMILES for [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine is Cc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1CN.
What is the InChIKey of [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine?
The InChIKey is QQLAFKCVVDDYEE-FNORWQNLSA-N. The full InChI is InChI=1S/C20H21ClF3N/c1-12-9-17(10-19(21)14(12)3)18(20(22,23)24)7-5-15-4-6-16(11-25)13(2)8-15/h4-10,18H,11,25H2,1-3H3/b7-5+.
What are the key properties of [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine?
[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine has a molecular weight of 367.84 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methanamine is sourced from PubChem (CID 134217588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).