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

C12H16F4N2 — CID 113327736

IUPAC2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
SMILESNc1ccc(CNCCCCC(F)(F)F)cc1F
InChIInChI=1S/C12H16F4N2/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
InChIKeyTWFMLXZGMHJWSU-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.23
Rot. Bonds6

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

2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline (PubChem CID 113327736) has the molecular formula C12H16F4N2 and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
PubChem CID113327736
Molecular FormulaC12H16F4N2
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
SMILESNc1ccc(CNCCCCC(F)(F)F)cc1F
InChIInChI=1S/C12H16F4N2/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
InChIKeyTWFMLXZGMHJWSU-UHFFFAOYSA-N
XLogP3.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.23
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-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 115520310
N-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520154
2-fluoro-4-[(5-methylhexylamino)methyl]aniline
CID 113287600
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
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-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
2-[(5,5,5-trifluoropentylamino)methyl]thiophen-3-amine
CID 115517498
2-[(5,5,5-trifluoropentylamino)methyl]quinolin-4-amine
CID 115520378

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline?
The IUPAC name of 2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline (CID 113327736) is 2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline?
The canonical SMILES for 2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline is Nc1ccc(CNCCCCC(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline?
The InChIKey is TWFMLXZGMHJWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2/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-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline?
2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline has a molecular weight of 264.27 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline is sourced from PubChem (CID 113327736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).