3-[4-(1,1-difluorobutyl)phenyl]aniline

C16H17F2N — CID 116992149

IUPAC3-[4-(1,1-difluorobutyl)phenyl]aniline
SMILESCCCC(F)(F)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C16H17F2N/c1-2-10-16(17,18)14-8-6-12(7-9-14)13-4-3-5-15(19)11-13/h3-9,11H,2,10,19H2,1H3
InChIKeyCWQJOTMIMVRQKT-UHFFFAOYSA-N
MW261.31 g/mol
LogP4.83
Rot. Bonds4

About 3-[4-(1,1-difluorobutyl)phenyl]aniline

3-[4-(1,1-difluorobutyl)phenyl]aniline (PubChem CID 116992149) has the molecular formula C16H17F2N and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-[4-(1,1-difluorobutyl)phenyl]aniline.

Molecular Properties

Compound Name3-[4-(1,1-difluorobutyl)phenyl]aniline
PubChem CID116992149
Molecular FormulaC16H17F2N
Molecular Weight261.31 g/mol
Exact Mass261.13
IUPAC Name3-[4-(1,1-difluorobutyl)phenyl]aniline
SMILESCCCC(F)(F)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C16H17F2N/c1-2-10-16(17,18)14-8-6-12(7-9-14)13-4-3-5-15(19)11-13/h3-9,11H,2,10,19H2,1H3
InChIKeyCWQJOTMIMVRQKT-UHFFFAOYSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluorobutyl)phenyl]aniline?
The IUPAC name of 3-[4-(1,1-difluorobutyl)phenyl]aniline (CID 116992149) is 3-[4-(1,1-difluorobutyl)phenyl]aniline.
What is the SMILES notation for 3-[4-(1,1-difluorobutyl)phenyl]aniline?
The canonical SMILES for 3-[4-(1,1-difluorobutyl)phenyl]aniline is CCCC(F)(F)c1ccc(-c2cccc(N)c2)cc1.
What is the InChIKey of 3-[4-(1,1-difluorobutyl)phenyl]aniline?
The InChIKey is CWQJOTMIMVRQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N/c1-2-10-16(17,18)14-8-6-12(7-9-14)13-4-3-5-15(19)11-13/h3-9,11H,2,10,19H2,1H3.
What are the key properties of 3-[4-(1,1-difluorobutyl)phenyl]aniline?
3-[4-(1,1-difluorobutyl)phenyl]aniline has a molecular weight of 261.31 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluorobutyl)phenyl]aniline is sourced from PubChem (CID 116992149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).