1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine

C14H11ClF4N2 — CID 12876634

IUPAC1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(c1ccc(F)c(Cl)c1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H11ClF4N2/c1-21(9-3-4-12(16)11(15)7-9)13-5-2-8(20)6-10(13)14(17,18)19/h2-7H,20H2,1H3
InChIKeyKVCSGEQVSGSSFX-UHFFFAOYSA-N
MW318.70 g/mol
LogP4.85
Rot. Bonds2

About 1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine

1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 12876634) has the molecular formula C14H11ClF4N2 and a molecular weight of 318.70 g/mol. Its IUPAC name is 1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID12876634
Molecular FormulaC14H11ClF4N2
Molecular Weight318.70 g/mol
Exact Mass318.05
IUPAC Name1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(c1ccc(F)c(Cl)c1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H11ClF4N2/c1-21(9-3-4-12(16)11(15)7-9)13-5-2-8(20)6-10(13)14(17,18)19/h2-7H,20H2,1H3
InChIKeyKVCSGEQVSGSSFX-UHFFFAOYSA-N
XLogP4.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.70
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine (CID 12876634) is 1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine is CN(c1ccc(F)c(Cl)c1)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is KVCSGEQVSGSSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF4N2/c1-21(9-3-4-12(16)11(15)7-9)13-5-2-8(20)6-10(13)14(17,18)19/h2-7H,20H2,1H3.
What are the key properties of 1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 318.70 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-fluorophenyl)-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 12876634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).