3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile

C17H17FN2 — CID 66423885

IUPAC3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile
SMILESCC(C)NCc1ccccc1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C17H17FN2/c1-12(2)20-11-14-5-3-4-6-17(14)15-7-13(10-19)8-16(18)9-15/h3-9,12,20H,11H2,1-2H3
InChIKeyFBCGTQOJUFHSFR-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.86
Rot. Bonds4

About 3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile

3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile (PubChem CID 66423885) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile
PubChem CID66423885
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile
SMILESCC(C)NCc1ccccc1-c1cc(F)cc(C#N)c1
InChIInChI=1S/C17H17FN2/c1-12(2)20-11-14-5-3-4-6-17(14)15-7-13(10-19)8-16(18)9-15/h3-9,12,20H,11H2,1-2H3
InChIKeyFBCGTQOJUFHSFR-UHFFFAOYSA-N
XLogP3.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[[2-(3-fluoro-5-methylphenyl)phenyl]methyl]ethanamine
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N-[[2-(2-fluoro-4,6-dimethylphenyl)phenyl]methyl]propan-2-amine
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N-[[2-(2-chlorophenyl)phenyl]methyl]propan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile (CID 66423885) is 3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile is CC(C)NCc1ccccc1-c1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
The InChIKey is FBCGTQOJUFHSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-12(2)20-11-14-5-3-4-6-17(14)15-7-13(10-19)8-16(18)9-15/h3-9,12,20H,11H2,1-2H3.
What are the key properties of 3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile?
3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile has a molecular weight of 268.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[(propan-2-ylamino)methyl]phenyl]benzonitrile is sourced from PubChem (CID 66423885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).