4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride

C9H11ClF4N2 — CID 117046713

IUPAC4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride
SMILESCl.Nc1ccc(CC(N)C(F)(F)F)cc1F
InChIInChI=1S/C9H10F4N2.ClH/c10-6-3-5(1-2-7(6)14)4-8(15)9(11,12)13;/h1-3,8H,4,14-15H2;1H
InChIKeyNTLKRSWLFLKUKH-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.26
Rot. Bonds2

About 4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride

4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride (PubChem CID 117046713) has the molecular formula C9H11ClF4N2 and a molecular weight of 258.65 g/mol. Its IUPAC name is 4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride.

Molecular Properties

Compound Name4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride
PubChem CID117046713
Molecular FormulaC9H11ClF4N2
Molecular Weight258.65 g/mol
Exact Mass258.05
IUPAC Name4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride
SMILESCl.Nc1ccc(CC(N)C(F)(F)F)cc1F
InChIInChI=1S/C9H10F4N2.ClH/c10-6-3-5(1-2-7(6)14)4-8(15)9(11,12)13;/h1-3,8H,4,14-15H2;1H
InChIKeyNTLKRSWLFLKUKH-UHFFFAOYSA-N
XLogP2.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3,3,3-trifluoropropyl)-4-fluoroaniline;hydrochloride
CID 117047246
4-(2-amino-3-methylbut-3-enyl)-2-fluoroaniline
CID 143489299
4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline
CID 168968934
1,1,1-trifluoro-3-(4-methylsulfanylphenyl)propan-2-amine
CID 84698548
2-fluoro-4-(iodomethyl)aniline
CID 160977967
(2S)-1,1,1-trifluoro-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 96706913
2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327736
3-(2,5-dichlorophenyl)-1,1,1-trifluoropropan-2-amine
CID 115862976
3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 82534793
2-fluoro-4-pentylaniline
CID 146198864
(2R)-1,1,1-trifluoro-3-thiophen-3-ylpropan-2-amine
CID 94413392
2-amino-3-(3,4-difluorophenyl)propanal
CID 23499806

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride?
The IUPAC name of 4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride (CID 117046713) is 4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride.
What is the SMILES notation for 4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride?
The canonical SMILES for 4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride is Cl.Nc1ccc(CC(N)C(F)(F)F)cc1F.
What is the InChIKey of 4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride?
The InChIKey is NTLKRSWLFLKUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N2.ClH/c10-6-3-5(1-2-7(6)14)4-8(15)9(11,12)13;/h1-3,8H,4,14-15H2;1H.
What are the key properties of 4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride?
4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride has a molecular weight of 258.65 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride is sourced from PubChem (CID 117046713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).