2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine

C14H13ClF2N2 — CID 115554741

IUPAC2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H13ClF2N2/c1-8-4-13(18)10(15)6-14(8)19-7-9-2-3-11(16)12(17)5-9/h2-6,19H,7,18H2,1H3
InChIKeyZKQDLQNZEWNJGR-UHFFFAOYSA-N
MW282.72 g/mol
LogP4.12
Rot. Bonds3

About 2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine

2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine (PubChem CID 115554741) has the molecular formula C14H13ClF2N2 and a molecular weight of 282.72 g/mol. Its IUPAC name is 2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine
PubChem CID115554741
Molecular FormulaC14H13ClF2N2
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H13ClF2N2/c1-8-4-13(18)10(15)6-14(8)19-7-9-2-3-11(16)12(17)5-9/h2-6,19H,7,18H2,1H3
InChIKeyZKQDLQNZEWNJGR-UHFFFAOYSA-N
XLogP4.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 54.12
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

2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 113334152
2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
CID 113334324
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylaniline
CID 63420408
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-4-methylaniline
CID 104722568
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 54965616
4-chloro-2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645041
2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004452
2-chloro-4-N-[2-(2-fluorophenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 115554439
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 113334227

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine (CID 115554741) is 2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCc1ccc(F)c(F)c1.
What is the InChIKey of 2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine?
The InChIKey is ZKQDLQNZEWNJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N2/c1-8-4-13(18)10(15)6-14(8)19-7-9-2-3-11(16)12(17)5-9/h2-6,19H,7,18H2,1H3.
What are the key properties of 2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine?
2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine has a molecular weight of 282.72 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 115554741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).