2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one

C18H28FNO — CID 71122525

IUPAC2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one
SMILESCC(C)(C)NC(C)(Cc1ccccc1F)C(=O)C(C)(C)C
InChIInChI=1S/C18H28FNO/c1-16(2,3)15(21)18(7,20-17(4,5)6)12-13-10-8-9-11-14(13)19/h8-11,20H,12H2,1-7H3
InChIKeyYYVVRRQSHQQXEX-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.13
Rot. Bonds4

About 2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one

2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one (PubChem CID 71122525) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one
PubChem CID71122525
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Name2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one
SMILESCC(C)(C)NC(C)(Cc1ccccc1F)C(=O)C(C)(C)C
InChIInChI=1S/C18H28FNO/c1-16(2,3)15(21)18(7,20-17(4,5)6)12-13-10-8-9-11-14(13)19/h8-11,20H,12H2,1-7H3
InChIKeyYYVVRRQSHQQXEX-UHFFFAOYSA-N
XLogP4.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butan-2-ylamino)-3-(2-fluorophenyl)-2-methylpropanamide
CID 114831966
3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid
CID 114832173
2-(cyclopentylamino)-3-(2-fluorophenyl)-2-methylpropanamide
CID 114831945
2-(2-bromoanilino)-3-(2-fluorophenyl)-2-methylpropanamide
CID 114831900
2-chloro-N-[1-(2-fluorophenyl)-2-methylpropan-2-yl]acetamide
CID 82130304
methyl 2-[2-(dimethylamino)ethylamino]-3-(2-fluorophenyl)-2-methylpropanoate
CID 114832096
methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate
CID 75366565
2-cyano-3-(2-fluorophenyl)-2-methylpropanoic acid
CID 75532046
1-(2-fluorophenyl)-2-methylpropan-2-amine;hydrochloride
CID 70701058
ethyl 2-[2-(dimethylamino)ethylamino]-3-(2-fluorophenyl)-2-methylpropanoate
CID 114832099
3-(2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
CID 62724113
tert-butyl (2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoate
CID 101249448

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one?
The IUPAC name of 2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one (CID 71122525) is 2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one?
The canonical SMILES for 2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one is CC(C)(C)NC(C)(Cc1ccccc1F)C(=O)C(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one?
The InChIKey is YYVVRRQSHQQXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO/c1-16(2,3)15(21)18(7,20-17(4,5)6)12-13-10-8-9-11-14(13)19/h8-11,20H,12H2,1-7H3.
What are the key properties of 2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one?
2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one has a molecular weight of 293.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one is sourced from PubChem (CID 71122525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).