2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline

C12H16ClF3N2 — CID 115520310

IUPAC2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
SMILESNc1ccc(CNCCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2/c13-10-7-9(3-4-11(10)17)8-18-6-2-1-5-12(14,15)16/h3-4,7,18H,1-2,5-6,8,17H2
InChIKeyYKZVEGIQYCERPV-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.74
Rot. Bonds6

About 2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline

2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline (PubChem CID 115520310) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
PubChem CID115520310
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
SMILESNc1ccc(CNCCCCC(F)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF3N2/c13-10-7-9(3-4-11(10)17)8-18-6-2-1-5-12(14,15)16/h3-4,7,18H,1-2,5-6,8,17H2
InChIKeyYKZVEGIQYCERPV-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

2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520154
2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327736
3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327738
N-[(3,5-dichlorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491413
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-3-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 115519387
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
2-[(5,5,5-trifluoropentylamino)methyl]thiophen-3-amine
CID 115517498
N-[(2-chloro-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518635
2-[(5,5,5-trifluoropentylamino)methyl]quinolin-4-amine
CID 115520378

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline?
The IUPAC name of 2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline (CID 115520310) is 2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline.
What is the SMILES notation for 2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline?
The canonical SMILES for 2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline is Nc1ccc(CNCCCCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline?
The InChIKey is YKZVEGIQYCERPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c13-10-7-9(3-4-11(10)17)8-18-6-2-1-5-12(14,15)16/h3-4,7,18H,1-2,5-6,8,17H2.
What are the key properties of 2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline?
2-chloro-4-[(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 2-chloro-4-[(5,5,5-trifluoropentylamino)methyl]aniline is sourced from PubChem (CID 115520310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).