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

C18H25FN2 — CID 79041214

IUPAC1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile
SMILESCc1cc(F)cc(NC2(C#N)CCCC(C(C)C)CC2)c1
InChIInChI=1S/C18H25FN2/c1-13(2)15-5-4-7-18(12-20,8-6-15)21-17-10-14(3)9-16(19)11-17/h9-11,13,15,21H,4-8H2,1-3H3
InChIKeyGVJXPMPWZLLQAE-UHFFFAOYSA-N
MW288.41 g/mol
LogP5.04
Rot. Bonds3

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

1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile (PubChem CID 79041214) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile
PubChem CID79041214
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile
SMILESCc1cc(F)cc(NC2(C#N)CCCC(C(C)C)CC2)c1
InChIInChI=1S/C18H25FN2/c1-13(2)15-5-4-7-18(12-20,8-6-15)21-17-10-14(3)9-16(19)11-17/h9-11,13,15,21H,4-8H2,1-3H3
InChIKeyGVJXPMPWZLLQAE-UHFFFAOYSA-N
XLogP5.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.41
LogP ≤ 55.04
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-ylcycloheptane-1-carbonitrile?
The IUPAC name of 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile (CID 79041214) is 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile?
The canonical SMILES for 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile is Cc1cc(F)cc(NC2(C#N)CCCC(C(C)C)CC2)c1.
What is the InChIKey of 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile?
The InChIKey is GVJXPMPWZLLQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2/c1-13(2)15-5-4-7-18(12-20,8-6-15)21-17-10-14(3)9-16(19)11-17/h9-11,13,15,21H,4-8H2,1-3H3.
What are the key properties of 1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile?
1-(3-fluoro-5-methylanilino)-4-propan-2-ylcycloheptane-1-carbonitrile has a molecular weight of 288.41 g/mol, XLogP of 5.04, 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-ylcycloheptane-1-carbonitrile is sourced from PubChem (CID 79041214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).