4-(difluoromethyl)aniline;ethane

C9H13F2N — CID 178149856

IUPAC4-(difluoromethyl)aniline;ethane
SMILESCC.Nc1ccc(C(F)F)cc1
InChIInChI=1S/C7H7F2N.C2H6/c8-7(9)5-1-3-6(10)4-2-5;1-2/h1-4,7H,10H2;1-2H3
InChIKeyOIMLAYWQPWBKEI-UHFFFAOYSA-N
MW173.21 g/mol
LogP3.23
Rot. Bonds1

About 4-(difluoromethyl)aniline;ethane

4-(difluoromethyl)aniline;ethane (PubChem CID 178149856) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-(difluoromethyl)aniline;ethane.

Molecular Properties

Compound Name4-(difluoromethyl)aniline;ethane
PubChem CID178149856
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC Name4-(difluoromethyl)aniline;ethane
SMILESCC.Nc1ccc(C(F)F)cc1
InChIInChI=1S/C7H7F2N.C2H6/c8-7(9)5-1-3-6(10)4-2-5;1-2/h1-4,7H,10H2;1-2H3
InChIKeyOIMLAYWQPWBKEI-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 53.23
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

4-(1-fluoro-2-methylpropyl)aniline
CID 83855607
benzene-1,4-diamine;ethane;methane
CID 159498580
4-(1-amino-2-methylpropyl)aniline
CID 55283645
4-[(1R)-2-amino-1-fluoroethyl]aniline
CID 124660461
[4-(difluoromethyl)phenyl]boronic acid;ethane
CID 176922296
(1R)-1-[4-(difluoromethyl)phenyl]-N-methylethanamine;ethane
CID 143698320
2-[4-(difluoromethyl)phenyl]propan-2-amine
CID 117280197
4-[(4-aminophenyl)-(4-fluorophenyl)methyl]aniline
CID 11289344
4-[(3R,4R)-4-(4-aminophenyl)hexan-3-yl]aniline
CID 6990315
4-(1-amino-2,2-dimethylpropyl)aniline
CID 70658463
4-(difluoromethyl)benzenethiol
CID 19436147
(R)-[4-(difluoromethyl)phenyl]-(1-methylcyclopropyl)methanamine
CID 125466550

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)aniline;ethane?
The IUPAC name of 4-(difluoromethyl)aniline;ethane (CID 178149856) is 4-(difluoromethyl)aniline;ethane.
What is the SMILES notation for 4-(difluoromethyl)aniline;ethane?
The canonical SMILES for 4-(difluoromethyl)aniline;ethane is CC.Nc1ccc(C(F)F)cc1.
What is the InChIKey of 4-(difluoromethyl)aniline;ethane?
The InChIKey is OIMLAYWQPWBKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N.C2H6/c8-7(9)5-1-3-6(10)4-2-5;1-2/h1-4,7H,10H2;1-2H3.
What are the key properties of 4-(difluoromethyl)aniline;ethane?
4-(difluoromethyl)aniline;ethane has a molecular weight of 173.21 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)aniline;ethane is sourced from PubChem (CID 178149856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).