3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride

C9H11ClF3N — CID 155943328

IUPAC3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride
SMILESCC(c1cccc(N)c1)C(F)(F)F.Cl
InChIInChI=1S/C9H10F3N.ClH/c1-6(9(10,11)12)7-3-2-4-8(13)5-7;/h2-6H,13H2,1H3;1H
InChIKeyVFRYRECPSSJYKM-UHFFFAOYSA-N
MW225.64 g/mol
LogP3.36
Rot. Bonds1

About 3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride

3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride (PubChem CID 155943328) has the molecular formula C9H11ClF3N and a molecular weight of 225.64 g/mol. Its IUPAC name is 3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride.

Molecular Properties

Compound Name3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride
PubChem CID155943328
Molecular FormulaC9H11ClF3N
Molecular Weight225.64 g/mol
Exact Mass225.05
IUPAC Name3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride
SMILESCC(c1cccc(N)c1)C(F)(F)F.Cl
InChIInChI=1S/C9H10F3N.ClH/c1-6(9(10,11)12)7-3-2-4-8(13)5-7;/h2-6H,13H2,1H3;1H
InChIKeyVFRYRECPSSJYKM-UHFFFAOYSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethylaniline
CID 7949
3,4-Dimethylaniline
CID 7248
2,5-Dimethylaniline
CID 7259
m-Toluidine
CID 7934
3-(Trifluoromethyl)aniline
CID 7375
4-(Trifluoromethyl)aniline
CID 9964
2-Toluidine hydrochloride
CID 12484
Benzenamine, 4-methyl-, hydrochloride (1:1)
CID 10891
4-Isopropylaniline
CID 7464
2-Ethylaniline
CID 11357
2,3-Dimethylaniline
CID 6893
Benzenamine, 3,5-bis(trifluoromethyl)-
CID 9480

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride?
The IUPAC name of 3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride (CID 155943328) is 3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride.
What is the SMILES notation for 3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride?
The canonical SMILES for 3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride is CC(c1cccc(N)c1)C(F)(F)F.Cl.
What is the InChIKey of 3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride?
The InChIKey is VFRYRECPSSJYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N.ClH/c1-6(9(10,11)12)7-3-2-4-8(13)5-7;/h2-6H,13H2,1H3;1H.
What are the key properties of 3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride?
3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride has a molecular weight of 225.64 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoropropan-2-yl)aniline;hydrochloride is sourced from PubChem (CID 155943328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).