[2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine

C15H14ClF2NO2 — CID 107476915

IUPAC[2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine
SMILESCOc1cc(CN)c(-c2cc(F)c(F)cc2Cl)cc1OC
InChIInChI=1S/C15H14ClF2NO2/c1-20-14-3-8(7-19)9(5-15(14)21-2)10-4-12(17)13(18)6-11(10)16/h3-6H,7,19H2,1-2H3
InChIKeyCKCCMJUZZXVPGI-UHFFFAOYSA-N
MW313.73 g/mol
LogP3.76
Rot. Bonds4

About [2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine

[2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine (PubChem CID 107476915) has the molecular formula C15H14ClF2NO2 and a molecular weight of 313.73 g/mol. Its IUPAC name is [2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine.

Molecular Properties

Compound Name[2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine
PubChem CID107476915
Molecular FormulaC15H14ClF2NO2
Molecular Weight313.73 g/mol
Exact Mass313.07
IUPAC Name[2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine
SMILESCOc1cc(CN)c(-c2cc(F)c(F)cc2Cl)cc1OC
InChIInChI=1S/C15H14ClF2NO2/c1-20-14-3-8(7-19)9(5-15(14)21-2)10-4-12(17)13(18)6-11(10)16/h3-6H,7,19H2,1-2H3
InChIKeyCKCCMJUZZXVPGI-UHFFFAOYSA-N
XLogP3.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.73
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine?
The IUPAC name of [2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine (CID 107476915) is [2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine.
What is the SMILES notation for [2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine?
The canonical SMILES for [2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine is COc1cc(CN)c(-c2cc(F)c(F)cc2Cl)cc1OC.
What is the InChIKey of [2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine?
The InChIKey is CKCCMJUZZXVPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2NO2/c1-20-14-3-8(7-19)9(5-15(14)21-2)10-4-12(17)13(18)6-11(10)16/h3-6H,7,19H2,1-2H3.
What are the key properties of [2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine?
[2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine has a molecular weight of 313.73 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,5-difluorophenyl)-4,5-dimethoxyphenyl]methanamine is sourced from PubChem (CID 107476915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).