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

C18H17Cl2F3N2 — CID 134225320

IUPAC[3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine
SMILESCc1cc(C(/C=C/c2cnc(CN)c(Cl)c2)C(F)(F)F)cc(Cl)c1C
InChIInChI=1S/C18H17Cl2F3N2/c1-10-5-13(7-15(19)11(10)2)14(18(21,22)23)4-3-12-6-16(20)17(8-24)25-9-12/h3-7,9,14H,8,24H2,1-2H3/b4-3+
InChIKeyRHJTWTNBZZFDNK-ONEGZZNKSA-N
MW389.25 g/mol
LogP5.82
Rot. Bonds4

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

[3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine (PubChem CID 134225320) has the molecular formula C18H17Cl2F3N2 and a molecular weight of 389.25 g/mol. Its IUPAC name is [3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine
PubChem CID134225320
Molecular FormulaC18H17Cl2F3N2
Molecular Weight389.25 g/mol
Exact Mass388.07
IUPAC Name[3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine
SMILESCc1cc(C(/C=C/c2cnc(CN)c(Cl)c2)C(F)(F)F)cc(Cl)c1C
InChIInChI=1S/C18H17Cl2F3N2/c1-10-5-13(7-15(19)11(10)2)14(18(21,22)23)4-3-12-6-16(20)17(8-24)25-9-12/h3-7,9,14H,8,24H2,1-2H3/b4-3+
InChIKeyRHJTWTNBZZFDNK-ONEGZZNKSA-N
XLogP5.82
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.25
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine?
The IUPAC name of [3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine (CID 134225320) is [3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine.
What is the SMILES notation for [3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine?
The canonical SMILES for [3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine is Cc1cc(C(/C=C/c2cnc(CN)c(Cl)c2)C(F)(F)F)cc(Cl)c1C.
What is the InChIKey of [3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine?
The InChIKey is RHJTWTNBZZFDNK-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H17Cl2F3N2/c1-10-5-13(7-15(19)11(10)2)14(18(21,22)23)4-3-12-6-16(20)17(8-24)25-9-12/h3-7,9,14H,8,24H2,1-2H3/b4-3+.
What are the key properties of [3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine?
[3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine has a molecular weight of 389.25 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine is sourced from PubChem (CID 134225320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).