3,4-difluoro-2-methylaniline;ethane

C9H13F2N — CID 143670035

IUPAC3,4-difluoro-2-methylaniline;ethane
SMILESCC.Cc1c(N)ccc(F)c1F
InChIInChI=1S/C7H7F2N.C2H6/c1-4-6(10)3-2-5(8)7(4)9;1-2/h2-3H,10H2,1H3;1-2H3
InChIKeyVWTQQUYSXQVJMA-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.88
Rot. Bonds

About 3,4-difluoro-2-methylaniline;ethane

3,4-difluoro-2-methylaniline;ethane (PubChem CID 143670035) has the molecular formula C9H13F2N and a molecular weight of 173.21 g/mol. Its IUPAC name is 3,4-difluoro-2-methylaniline;ethane.

Molecular Properties

Compound Name3,4-difluoro-2-methylaniline;ethane
PubChem CID143670035
Molecular FormulaC9H13F2N
Molecular Weight173.21 g/mol
Exact Mass173.10
IUPAC Name3,4-difluoro-2-methylaniline;ethane
SMILESCC.Cc1c(N)ccc(F)c1F
InChIInChI=1S/C7H7F2N.C2H6/c1-4-6(10)3-2-5(8)7(4)9;1-2/h2-3H,10H2,1H3;1-2H3
InChIKeyVWTQQUYSXQVJMA-UHFFFAOYSA-N
XLogP2.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.88
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

2-chloro-4-fluoro-3-methylaniline
CID 13251510
4-fluoro-3-methylbenzene-1,2-diamine
CID 22055547
4-amino-2-fluoro-3-methylbenzonitrile;ethane
CID 144708474
3-bromo-4-fluoro-2-methylaniline;hydrochloride
CID 172829925
3,4-difluorobenzene-1,2-diamine
CID 2736753
2,3-difluoro-4-methylaniline;ethane
CID 145013768
(3,4-difluoro-2-methylphenyl)phosphane
CID 178005158
6-amino-2,3-difluorobenzenethiol
CID 18435220
ethane;3-fluoro-2-methylaniline;methanimine
CID 144871990
3,4-difluoro-2-iodoaniline;hydrochloride
CID 165431084
ethane;1,2,4,5-tetrafluoro-3-methylbenzene
CID 143259717
3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline
CID 114244754

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-methylaniline;ethane?
The IUPAC name of 3,4-difluoro-2-methylaniline;ethane (CID 143670035) is 3,4-difluoro-2-methylaniline;ethane.
What is the SMILES notation for 3,4-difluoro-2-methylaniline;ethane?
The canonical SMILES for 3,4-difluoro-2-methylaniline;ethane is CC.Cc1c(N)ccc(F)c1F.
What is the InChIKey of 3,4-difluoro-2-methylaniline;ethane?
The InChIKey is VWTQQUYSXQVJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N.C2H6/c1-4-6(10)3-2-5(8)7(4)9;1-2/h2-3H,10H2,1H3;1-2H3.
What are the key properties of 3,4-difluoro-2-methylaniline;ethane?
3,4-difluoro-2-methylaniline;ethane has a molecular weight of 173.21 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-methylaniline;ethane is sourced from PubChem (CID 143670035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).