1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine

C14H11ClF4N2 — CID 103590407

IUPAC1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(Nc2ccc(C(F)(F)F)cc2Cl)c(N)cc1F
InChIInChI=1S/C14H11ClF4N2/c1-7-4-13(11(20)6-10(7)16)21-12-3-2-8(5-9(12)15)14(17,18)19/h2-6,21H,20H2,1H3
InChIKeyXJFMTVNZFQYMLV-UHFFFAOYSA-N
MW318.70 g/mol
LogP5.13
Rot. Bonds2

About 1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine

1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 103590407) has the molecular formula C14H11ClF4N2 and a molecular weight of 318.70 g/mol. Its IUPAC name is 1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID103590407
Molecular FormulaC14H11ClF4N2
Molecular Weight318.70 g/mol
Exact Mass318.05
IUPAC Name1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(Nc2ccc(C(F)(F)F)cc2Cl)c(N)cc1F
InChIInChI=1S/C14H11ClF4N2/c1-7-4-13(11(20)6-10(7)16)21-12-3-2-8(5-9(12)15)14(17,18)19/h2-6,21H,20H2,1H3
InChIKeyXJFMTVNZFQYMLV-UHFFFAOYSA-N
XLogP5.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.70
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-[2-chloro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 63667774
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913
1-N-(5-chloro-2-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589946
4-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115469106
1-N-(2-fluoro-4-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067499
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
4-chloro-1-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29067093
1-N-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107526797
1-N-(2-chloro-6-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 66253362
4-iodo-1-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 66480127
4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 80834320
1-N-(3,5-dichlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589866

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine (CID 103590407) is 1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine is Cc1cc(Nc2ccc(C(F)(F)F)cc2Cl)c(N)cc1F.
What is the InChIKey of 1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is XJFMTVNZFQYMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF4N2/c1-7-4-13(11(20)6-10(7)16)21-12-3-2-8(5-9(12)15)14(17,18)19/h2-6,21H,20H2,1H3.
What are the key properties of 1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 318.70 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 103590407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).