N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline

C16H16Cl2FN — CID 107887554

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline
SMILESFc1cc(CNc2cccc(CCCCl)c2)ccc1Cl
InChIInChI=1S/C16H16Cl2FN/c17-8-2-4-12-3-1-5-14(9-12)20-11-13-6-7-15(18)16(19)10-13/h1,3,5-7,9-10,20H,2,4,8,11H2
InChIKeyZRPGYKPWOGYEOE-UHFFFAOYSA-N
MW312.22 g/mol
LogP5.26
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline

N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline (PubChem CID 107887554) has the molecular formula C16H16Cl2FN and a molecular weight of 312.22 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline
PubChem CID107887554
Molecular FormulaC16H16Cl2FN
Molecular Weight312.22 g/mol
Exact Mass311.06
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline
SMILESFc1cc(CNc2cccc(CCCCl)c2)ccc1Cl
InChIInChI=1S/C16H16Cl2FN/c17-8-2-4-12-3-1-5-14(9-12)20-11-13-6-7-15(18)16(19)10-13/h1,3,5-7,9-10,20H,2,4,8,11H2
InChIKeyZRPGYKPWOGYEOE-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.22
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-3-pyrrol-1-ylaniline
CID 63445705
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513
N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
CID 107887420
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
N-[3-[(4-chloro-3-fluorophenyl)methylamino]phenyl]-2-hydroxyacetamide
CID 71968012
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
3-[3-[(3-chloro-4-methylphenyl)methylamino]phenyl]propan-1-ol
CID 106817071
3-[(4-chloro-3-fluoroanilino)methyl]benzamide
CID 61467366
4-chloro-N-[(3-cyclopropylphenyl)methyl]-3-fluoroaniline
CID 79979141
N-[(3,4-dichlorophenyl)methyl]-3-ethylaniline
CID 29298509
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline (CID 107887554) is N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline is Fc1cc(CNc2cccc(CCCCl)c2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline?
The InChIKey is ZRPGYKPWOGYEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN/c17-8-2-4-12-3-1-5-14(9-12)20-11-13-6-7-15(18)16(19)10-13/h1,3,5-7,9-10,20H,2,4,8,11H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline?
N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline has a molecular weight of 312.22 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline is sourced from PubChem (CID 107887554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).