2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol

C12H17ClFNO — CID 114454318

IUPAC2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol
SMILESCCC(C)NC(CO)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-3-8(2)15-12(7-16)9-4-10(13)6-11(14)5-9/h4-6,8,12,15-16H,3,7H2,1-2H3
InChIKeyWXIWCFRHYYIVDK-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.90
Rot. Bonds5

About 2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol

2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol (PubChem CID 114454318) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol
PubChem CID114454318
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol
SMILESCCC(C)NC(CO)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-3-8(2)15-12(7-16)9-4-10(13)6-11(14)5-9/h4-6,8,12,15-16H,3,7H2,1-2H3
InChIKeyWXIWCFRHYYIVDK-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[1-(3-bromo-5-fluorophenyl)propylamino]propan-1-ol
CID 103921760
4-[1-(butan-2-ylamino)-2-hydroxyethyl]-2-fluorophenol
CID 107693456
2-(butan-2-ylamino)-2-[3-(difluoromethyl)phenyl]ethanol
CID 115528120
(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
CID 171268040
2-(3-chloro-5-fluorophenyl)-2-(2-methoxyanilino)ethanol
CID 114454325
2-(3-chloro-5-fluorophenyl)-N,N-dimethylpropan-1-amine
CID 170008911
1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
CID 114454018
(2R)-2-[[(1S)-1-(4-fluorophenyl)propyl]amino]propan-1-ol
CID 93082731
3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 114453726
2-(aminomethyl)-1-(3-chloro-5-fluorophenyl)butan-1-ol
CID 114455038
1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616017
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol
CID 130683102

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol?
The IUPAC name of 2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol (CID 114454318) is 2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol.
What is the SMILES notation for 2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol?
The canonical SMILES for 2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol is CCC(C)NC(CO)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol?
The InChIKey is WXIWCFRHYYIVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-3-8(2)15-12(7-16)9-4-10(13)6-11(14)5-9/h4-6,8,12,15-16H,3,7H2,1-2H3.
What are the key properties of 2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol?
2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol has a molecular weight of 245.72 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-2-(3-chloro-5-fluorophenyl)ethanol is sourced from PubChem (CID 114454318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).