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

C12H17F3N2 — CID 113327123

IUPAC2-[(5,5,5-trifluoropentylamino)methyl]aniline
SMILESNc1ccccc1CNCCCCC(F)(F)F
InChIInChI=1S/C12H17F3N2/c13-12(14,15)7-3-4-8-17-9-10-5-1-2-6-11(10)16/h1-2,5-6,17H,3-4,7-9,16H2
InChIKeyJZUQBAYFJJDQRI-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.09
Rot. Bonds6

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

2-[(5,5,5-trifluoropentylamino)methyl]aniline (PubChem CID 113327123) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-[(5,5,5-trifluoropentylamino)methyl]aniline.

Molecular Properties

Compound Name2-[(5,5,5-trifluoropentylamino)methyl]aniline
PubChem CID113327123
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name2-[(5,5,5-trifluoropentylamino)methyl]aniline
SMILESNc1ccccc1CNCCCCC(F)(F)F
InChIInChI=1S/C12H17F3N2/c13-12(14,15)7-3-4-8-17-9-10-5-1-2-6-11(10)16/h1-2,5-6,17H,3-4,7-9,16H2
InChIKeyJZUQBAYFJJDQRI-UHFFFAOYSA-N
XLogP3.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.09
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-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
CID 115491458
N-[(2-cyclopropylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491475
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]aniline
CID 66417301
4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
5,5,5-trifluoro-N-(quinolin-4-ylmethyl)pentan-1-amine
CID 115491467
5,5,5-trifluoro-N-[(2-prop-2-enoxyphenyl)methyl]pentan-1-amine
CID 115491359
2-[(5,5,5-trifluoropentylamino)methyl]thiophen-3-amine
CID 115517498
2-[(5,5,5-trifluoropentylamino)methyl]quinolin-4-amine
CID 115520378
2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327736
2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491524

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5,5-trifluoropentylamino)methyl]aniline?
The IUPAC name of 2-[(5,5,5-trifluoropentylamino)methyl]aniline (CID 113327123) is 2-[(5,5,5-trifluoropentylamino)methyl]aniline.
What is the SMILES notation for 2-[(5,5,5-trifluoropentylamino)methyl]aniline?
The canonical SMILES for 2-[(5,5,5-trifluoropentylamino)methyl]aniline is Nc1ccccc1CNCCCCC(F)(F)F.
What is the InChIKey of 2-[(5,5,5-trifluoropentylamino)methyl]aniline?
The InChIKey is JZUQBAYFJJDQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c13-12(14,15)7-3-4-8-17-9-10-5-1-2-6-11(10)16/h1-2,5-6,17H,3-4,7-9,16H2.
What are the key properties of 2-[(5,5,5-trifluoropentylamino)methyl]aniline?
2-[(5,5,5-trifluoropentylamino)methyl]aniline has a molecular weight of 246.28 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5,5-trifluoropentylamino)methyl]aniline is sourced from PubChem (CID 113327123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).