3-(1-cyclopropyl-2,2-difluoroethyl)aniline

C11H13F2N — CID 115020982

IUPAC3-(1-cyclopropyl-2,2-difluoroethyl)aniline
SMILESNc1cccc(C(C(F)F)C2CC2)c1
InChIInChI=1S/C11H13F2N/c12-11(13)10(7-4-5-7)8-2-1-3-9(14)6-8/h1-3,6-7,10-11H,4-5,14H2
InChIKeyRBBGTSUKRKSQNE-UHFFFAOYSA-N
MW197.23 g/mol
LogP3.03
Rot. Bonds3

About 3-(1-cyclopropyl-2,2-difluoroethyl)aniline

3-(1-cyclopropyl-2,2-difluoroethyl)aniline (PubChem CID 115020982) has the molecular formula C11H13F2N and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-(1-cyclopropyl-2,2-difluoroethyl)aniline.

Molecular Properties

Compound Name3-(1-cyclopropyl-2,2-difluoroethyl)aniline
PubChem CID115020982
Molecular FormulaC11H13F2N
Molecular Weight197.23 g/mol
Exact Mass197.10
IUPAC Name3-(1-cyclopropyl-2,2-difluoroethyl)aniline
SMILESNc1cccc(C(C(F)F)C2CC2)c1
InChIInChI=1S/C11H13F2N/c12-11(13)10(7-4-5-7)8-2-1-3-9(14)6-8/h1-3,6-7,10-11H,4-5,14H2
InChIKeyRBBGTSUKRKSQNE-UHFFFAOYSA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 53.03
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-(1-cyclobutylethyl)aniline
CID 115014570
(3-aminophenyl)-cyclobutylmethanol
CID 105437114
3-(1-cyclobutyl-2-fluoroethyl)aniline
CID 115019523
4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline
CID 115044138
3-(1,2,2,2-tetrafluoroethyl)aniline
CID 83854117
3-[cyclopropyl-(N-methylanilino)methyl]aniline
CID 82024532
2-(3-aminophenyl)-2-cyclobutylacetic acid
CID 166080335
1,3-bis(1-cyclopropylethyl)benzene
CID 91412493
3-(1-amino-2,2,2-trifluoroethyl)aniline
CID 55273208
(3-aminophenyl)-(oxan-3-yl)methanol
CID 107136268
2-(3-aminophenyl)-N-(2-cyclopropylpropyl)propanamide
CID 106591805
5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine
CID 67060857

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyl-2,2-difluoroethyl)aniline?
The IUPAC name of 3-(1-cyclopropyl-2,2-difluoroethyl)aniline (CID 115020982) is 3-(1-cyclopropyl-2,2-difluoroethyl)aniline.
What is the SMILES notation for 3-(1-cyclopropyl-2,2-difluoroethyl)aniline?
The canonical SMILES for 3-(1-cyclopropyl-2,2-difluoroethyl)aniline is Nc1cccc(C(C(F)F)C2CC2)c1.
What is the InChIKey of 3-(1-cyclopropyl-2,2-difluoroethyl)aniline?
The InChIKey is RBBGTSUKRKSQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N/c12-11(13)10(7-4-5-7)8-2-1-3-9(14)6-8/h1-3,6-7,10-11H,4-5,14H2.
What are the key properties of 3-(1-cyclopropyl-2,2-difluoroethyl)aniline?
3-(1-cyclopropyl-2,2-difluoroethyl)aniline has a molecular weight of 197.23 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyl-2,2-difluoroethyl)aniline is sourced from PubChem (CID 115020982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).