1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one

C16H30FNO — CID 58256915

IUPAC1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one
SMILESCC1(F)CCC(NC(C)(C)C)(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H30FNO/c1-13(2,3)12(19)16(18-14(4,5)6)10-8-15(7,17)9-11-16/h18H,8-11H2,1-7H3
InChIKeyIGUBCQRIYUJROX-UHFFFAOYSA-N
MW271.42 g/mol
LogP4.03
Rot. Bonds2

About 1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one

1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one (PubChem CID 58256915) has the molecular formula C16H30FNO and a molecular weight of 271.42 g/mol. Its IUPAC name is 1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one
PubChem CID58256915
Molecular FormulaC16H30FNO
Molecular Weight271.42 g/mol
Exact Mass271.23
IUPAC Name1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one
SMILESCC1(F)CCC(NC(C)(C)C)(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H30FNO/c1-13(2,3)12(19)16(18-14(4,5)6)10-8-15(7,17)9-11-16/h18H,8-11H2,1-7H3
InChIKeyIGUBCQRIYUJROX-UHFFFAOYSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one (CID 58256915) is 1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one is CC1(F)CCC(NC(C)(C)C)(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one?
The InChIKey is IGUBCQRIYUJROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30FNO/c1-13(2,3)12(19)16(18-14(4,5)6)10-8-15(7,17)9-11-16/h18H,8-11H2,1-7H3.
What are the key properties of 1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one?
1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one has a molecular weight of 271.42 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(tert-butylamino)-4-fluoro-4-methylcyclohexyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58256915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).