3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline

C12H16ClF3N2 — CID 113327738

IUPAC3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline
SMILESNc1cc(Cl)cc(CNCCCCC(F)(F)F)c1
InChIInChI=1S/C12H16ClF3N2/c13-10-5-9(6-11(17)7-10)8-18-4-2-1-3-12(14,15)16/h5-7,18H,1-4,8,17H2
InChIKeyWLTABTFAWZGZMZ-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.74
Rot. Bonds6

About 3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline

3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline (PubChem CID 113327738) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline.

Molecular Properties

Compound Name3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline
PubChem CID113327738
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline
SMILESNc1cc(Cl)cc(CNCCCCC(F)(F)F)c1
InChIInChI=1S/C12H16ClF3N2/c13-10-5-9(6-11(17)7-10)8-18-4-2-1-3-12(14,15)16/h5-7,18H,1-4,8,17H2
InChIKeyWLTABTFAWZGZMZ-UHFFFAOYSA-N
XLogP3.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dichlorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491413
3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520249
2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 115520310
3-chloro-5-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline
CID 106293658
2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520154
2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327736
3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 113326593
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570
N-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
4-amino-2,6-dichloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515168
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
N-[(3,5-dichlorophenyl)methyl]-5-methylhexan-1-amine
CID 113287343

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline?
The IUPAC name of 3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline (CID 113327738) is 3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline.
What is the SMILES notation for 3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline?
The canonical SMILES for 3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline is Nc1cc(Cl)cc(CNCCCCC(F)(F)F)c1.
What is the InChIKey of 3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline?
The InChIKey is WLTABTFAWZGZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c13-10-5-9(6-11(17)7-10)8-18-4-2-1-3-12(14,15)16/h5-7,18H,1-4,8,17H2.
What are the key properties of 3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline?
3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline has a molecular weight of 280.72 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline is sourced from PubChem (CID 113327738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).