4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine

C18H28FN — CID 65089978

IUPAC4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine
SMILESCc1c(F)cccc1NC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C18H28FN/c1-13-16(19)9-6-10-17(13)20-15-8-5-7-14(11-12-15)18(2,3)4/h6,9-10,14-15,20H,5,7-8,11-12H2,1-4H3
InChIKeyZILCKJKYEARAOO-UHFFFAOYSA-N
MW277.43 g/mol
LogP5.54
Rot. Bonds2

About 4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine

4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine (PubChem CID 65089978) has the molecular formula C18H28FN and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine
PubChem CID65089978
Molecular FormulaC18H28FN
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine
SMILESCc1c(F)cccc1NC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C18H28FN/c1-13-16(19)9-6-10-17(13)20-15-8-5-7-14(11-12-15)18(2,3)4/h6,9-10,14-15,20H,5,7-8,11-12H2,1-4H3
InChIKeyZILCKJKYEARAOO-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine
CID 65089879
4-tert-butyl-N-(2,6-difluorophenyl)cycloheptan-1-amine
CID 65090003
N-(3-fluoro-2-methylphenyl)-4-propylcycloheptan-1-amine
CID 65091174
4-tert-butyl-N-(2,3,4-trifluorophenyl)cycloheptan-1-amine
CID 65090950
1-N-(3-fluoro-2-methylphenyl)cyclohexane-1,3-diamine
CID 79458310
3-fluoro-2-methyl-N-(4-propylcyclohexyl)aniline
CID 63455039
N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline
CID 55191425
N-(3-fluoro-2-methylphenyl)thian-3-amine
CID 62871831
4-tert-butyl-N-phenylcycloheptan-1-amine
CID 65090391
4-tert-butyl-N-[2-(methoxymethyl)phenyl]cycloheptan-1-amine
CID 65089478
N-(4-tert-butylcyclohexyl)-2-(trifluoromethyl)aniline
CID 4711830
3-[(4-tert-butylcyclohexyl)amino]-5-fluoro-4-methylbenzonitrile
CID 43728309

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine (CID 65089978) is 4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine is Cc1c(F)cccc1NC1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine?
The InChIKey is ZILCKJKYEARAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN/c1-13-16(19)9-6-10-17(13)20-15-8-5-7-14(11-12-15)18(2,3)4/h6,9-10,14-15,20H,5,7-8,11-12H2,1-4H3.
What are the key properties of 4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine?
4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine is sourced from PubChem (CID 65089978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).