1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile

C17H23FN2 — CID 79054563

IUPAC1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCc1cc(F)cc(NC2(C#N)CCC(C(C)C)CC2)c1
InChIInChI=1S/C17H23FN2/c1-12(2)14-4-6-17(11-19,7-5-14)20-16-9-13(3)8-15(18)10-16/h8-10,12,14,20H,4-7H2,1-3H3
InChIKeyZWHZFFHTFMQBAC-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.65
Rot. Bonds3

About 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 79054563) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID79054563
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCc1cc(F)cc(NC2(C#N)CCC(C(C)C)CC2)c1
InChIInChI=1S/C17H23FN2/c1-12(2)14-4-6-17(11-19,7-5-14)20-16-9-13(3)8-15(18)10-16/h8-10,12,14,20H,4-7H2,1-3H3
InChIKeyZWHZFFHTFMQBAC-UHFFFAOYSA-N
XLogP4.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 79054563) is 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile is Cc1cc(F)cc(NC2(C#N)CCC(C(C)C)CC2)c1.
What is the InChIKey of 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is ZWHZFFHTFMQBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c1-12(2)14-4-6-17(11-19,7-5-14)20-16-9-13(3)8-15(18)10-16/h8-10,12,14,20H,4-7H2,1-3H3.
What are the key properties of 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 274.38 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79054563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).