3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile

C18H25FN2 — CID 43728309

IUPAC3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H25FN2/c1-12-16(19)9-13(11-20)10-17(12)21-15-7-5-14(6-8-15)18(2,3)4/h9-10,14-15,21H,5-8H2,1-4H3
InChIKeyRUFYZTUUTJJFKL-UHFFFAOYSA-N
MW288.41 g/mol
LogP5.02
Rot. Bonds2

About 3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile

3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile (PubChem CID 43728309) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile
PubChem CID43728309
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H25FN2/c1-12-16(19)9-13(11-20)10-17(12)21-15-7-5-14(6-8-15)18(2,3)4/h9-10,14-15,21H,5-8H2,1-4H3
InChIKeyRUFYZTUUTJJFKL-UHFFFAOYSA-N
XLogP5.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile
CID 65086872
3-fluoro-4-methyl-5-[(3-methylcyclobutyl)amino]benzonitrile
CID 103561424
3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile
CID 55160660
3-fluoro-4-methyl-5-[(1-propylazepan-4-yl)amino]benzonitrile
CID 65074572
4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine
CID 65089978
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
CID 43728404
4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
CID 107807566
3-fluoro-4-methyl-5-[(3-methyloxan-4-yl)amino]benzonitrile
CID 114240474
N-(5-cyano-3-fluoro-2-methylphenyl)-3-(cyclopropylamino)propanamide
CID 54925369
3-fluoro-4-methyl-5-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
CID 79927248
2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile
CID 65089574
3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile (CID 43728309) is 3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NC1CCC(C(C)(C)C)CC1.
What is the InChIKey of 3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile?
The InChIKey is RUFYZTUUTJJFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2/c1-12-16(19)9-13(11-20)10-17(12)21-15-7-5-14(6-8-15)18(2,3)4/h9-10,14-15,21H,5-8H2,1-4H3.
What are the key properties of 3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile?
3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile has a molecular weight of 288.41 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 43728309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).