N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline

C16H15ClF3NO — CID 23393376

IUPACN-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Nc2ccc(OCCCCl)cc2)cc1
InChIInChI=1S/C16H15ClF3NO/c17-10-1-11-22-15-8-6-14(7-9-15)21-13-4-2-12(3-5-13)16(18,19)20/h2-9,21H,1,10-11H2
InChIKeyYJQXYGDIILZKFG-UHFFFAOYSA-N
MW329.75 g/mol
LogP5.46
Rot. Bonds6

About N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline

N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline (PubChem CID 23393376) has the molecular formula C16H15ClF3NO and a molecular weight of 329.75 g/mol. Its IUPAC name is N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline
PubChem CID23393376
Molecular FormulaC16H15ClF3NO
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC NameN-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Nc2ccc(OCCCCl)cc2)cc1
InChIInChI=1S/C16H15ClF3NO/c17-10-1-11-22-15-8-6-14(7-9-15)21-13-4-2-12(3-5-13)16(18,19)20/h2-9,21H,1,10-11H2
InChIKeyYJQXYGDIILZKFG-UHFFFAOYSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.75
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[4-[4-(3-chloropropoxy)phenoxy]phenyl]aniline
CID 158081209
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)aniline
CID 23393373
1-(3-iodopropoxy)-4-(trifluoromethyl)benzene
CID 148798788
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
1,4-bis(3-chloropropoxy)benzene
CID 20523958
N-(4-chlorobutyl)-4-(trifluoromethyl)aniline
CID 46941334
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
CID 121289647
N-ethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-amine
CID 55073008
N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 29080754
2-(4-fluorophenoxy)-N-[4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 90518572

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline (CID 23393376) is N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(Nc2ccc(OCCCCl)cc2)cc1.
What is the InChIKey of N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline?
The InChIKey is YJQXYGDIILZKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO/c17-10-1-11-22-15-8-6-14(7-9-15)21-13-4-2-12(3-5-13)16(18,19)20/h2-9,21H,1,10-11H2.
What are the key properties of N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline?
N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline has a molecular weight of 329.75 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 23393376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).