3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile

C10H17F3N2 — CID 103367211

IUPAC3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile
SMILESCCCC(CC)NCC(C#N)C(F)(F)F
InChIInChI=1S/C10H17F3N2/c1-3-5-9(4-2)15-7-8(6-14)10(11,12)13/h8-9,15H,3-5,7H2,1-2H3
InChIKeyPDEYOBNGKPGPKT-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.86
Rot. Bonds6

About 3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile (PubChem CID 103367211) has the molecular formula C10H17F3N2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile
PubChem CID103367211
Molecular FormulaC10H17F3N2
Molecular Weight222.25 g/mol
Exact Mass222.13
IUPAC Name3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile
SMILESCCCC(CC)NCC(C#N)C(F)(F)F
InChIInChI=1S/C10H17F3N2/c1-3-5-9(4-2)15-7-8(6-14)10(11,12)13/h8-9,15H,3-5,7H2,1-2H3
InChIKeyPDEYOBNGKPGPKT-UHFFFAOYSA-N
XLogP2.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile
CID 106229423
2-[[1-(diethylamino)propan-2-ylamino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367206
2-(hexan-3-ylamino)butanenitrile
CID 62118190
3,3,3-trifluoro-2-[[(4-methylcyclohexyl)amino]methyl]propanenitrile
CID 103366950
3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile
CID 103367626
N-tert-butyl-2-[(2-cyano-3,3,3-trifluoropropyl)amino]propanamide
CID 103367511
3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile
CID 103367461
1-(dimethylamino)-3-(hexan-3-ylamino)propan-2-ol
CID 62118939
N-(2,2-diethoxyethyl)hexan-3-amine
CID 81094919
4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile
CID 103367077
3,3,3-trifluoro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]propanenitrile
CID 103367449
3,3,3-trifluoro-2-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]propanenitrile
CID 103367260

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile (CID 103367211) is 3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile is CCCC(CC)NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile?
The InChIKey is PDEYOBNGKPGPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2/c1-3-5-9(4-2)15-7-8(6-14)10(11,12)13/h8-9,15H,3-5,7H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile has a molecular weight of 222.25 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile is sourced from PubChem (CID 103367211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).