3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline

C14H12Cl2FN — CID 107572672

IUPAC3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)cc1
InChIInChI=1S/C14H12Cl2FN/c1-9-2-4-10(5-3-9)8-18-11-6-12(15)14(17)13(16)7-11/h2-7,18H,8H2,1H3
InChIKeyNXAXFMDMDQMBBD-UHFFFAOYSA-N
MW284.16 g/mol
LogP5.05
Rot. Bonds3

About 3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline

3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline (PubChem CID 107572672) has the molecular formula C14H12Cl2FN and a molecular weight of 284.16 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
PubChem CID107572672
Molecular FormulaC14H12Cl2FN
Molecular Weight284.16 g/mol
Exact Mass283.03
IUPAC Name3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)cc1
InChIInChI=1S/C14H12Cl2FN/c1-9-2-4-10(5-3-9)8-18-11-6-12(15)14(17)13(16)7-11/h2-7,18H,8H2,1H3
InChIKeyNXAXFMDMDQMBBD-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.16
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
CID 107573899
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877
2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid
CID 107575639
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline
CID 107572862
4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol
CID 107572501
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
4-chloro-2-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 43229744
3,5-dichloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-fluoroaniline
CID 107572617
3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline
CID 107572629
3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline
CID 107573826

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline (CID 107572672) is 3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline is Cc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)cc1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline?
The InChIKey is NXAXFMDMDQMBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FN/c1-9-2-4-10(5-3-9)8-18-11-6-12(15)14(17)13(16)7-11/h2-7,18H,8H2,1H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline?
3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline has a molecular weight of 284.16 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline is sourced from PubChem (CID 107572672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).