3-fluoro-5-propan-2-ylaniline;hydrochloride

C9H13ClFN — CID 155978254

IUPAC3-fluoro-5-propan-2-ylaniline;hydrochloride
SMILESCC(C)c1cc(N)cc(F)c1.Cl
InChIInChI=1S/C9H12FN.ClH/c1-6(2)7-3-8(10)5-9(11)4-7;/h3-6H,11H2,1-2H3;1H
InChIKeyIDBXCZBCINJRFS-UHFFFAOYSA-N
MW189.66 g/mol
LogP2.95
Rot. Bonds1

About 3-fluoro-5-propan-2-ylaniline;hydrochloride

3-fluoro-5-propan-2-ylaniline;hydrochloride (PubChem CID 155978254) has the molecular formula C9H13ClFN and a molecular weight of 189.66 g/mol. Its IUPAC name is 3-fluoro-5-propan-2-ylaniline;hydrochloride.

Molecular Properties

Compound Name3-fluoro-5-propan-2-ylaniline;hydrochloride
PubChem CID155978254
Molecular FormulaC9H13ClFN
Molecular Weight189.66 g/mol
Exact Mass189.07
IUPAC Name3-fluoro-5-propan-2-ylaniline;hydrochloride
SMILESCC(C)c1cc(N)cc(F)c1.Cl
InChIInChI=1S/C9H12FN.ClH/c1-6(2)7-3-8(10)5-9(11)4-7;/h3-6H,11H2,1-2H3;1H
InChIKeyIDBXCZBCINJRFS-UHFFFAOYSA-N
XLogP2.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.66
LogP ≤ 52.95
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
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
4-Ethylaniline
CID 11504

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-propan-2-ylaniline;hydrochloride?
The IUPAC name of 3-fluoro-5-propan-2-ylaniline;hydrochloride (CID 155978254) is 3-fluoro-5-propan-2-ylaniline;hydrochloride.
What is the SMILES notation for 3-fluoro-5-propan-2-ylaniline;hydrochloride?
The canonical SMILES for 3-fluoro-5-propan-2-ylaniline;hydrochloride is CC(C)c1cc(N)cc(F)c1.Cl.
What is the InChIKey of 3-fluoro-5-propan-2-ylaniline;hydrochloride?
The InChIKey is IDBXCZBCINJRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN.ClH/c1-6(2)7-3-8(10)5-9(11)4-7;/h3-6H,11H2,1-2H3;1H.
What are the key properties of 3-fluoro-5-propan-2-ylaniline;hydrochloride?
3-fluoro-5-propan-2-ylaniline;hydrochloride has a molecular weight of 189.66 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-propan-2-ylaniline;hydrochloride is sourced from PubChem (CID 155978254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).