(3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol

C8H10BrF2NOS — CID 130612108

IUPAC(3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol
SMILESC[C@@](N)(c1sccc1Br)C(F)(F)CO
InChIInChI=1S/C8H10BrF2NOS/c1-7(12,8(10,11)4-13)6-5(9)2-3-14-6/h2-3,13H,4,12H2,1H3/t7-/m1/s1
InChIKeyLONQYKXBZCVFGB-SSDOTTSWSA-N
MW286.14 g/mol
LogP2.31
Rot. Bonds3

About (3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol

(3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol (PubChem CID 130612108) has the molecular formula C8H10BrF2NOS and a molecular weight of 286.14 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol
PubChem CID130612108
Molecular FormulaC8H10BrF2NOS
Molecular Weight286.14 g/mol
Exact Mass284.96
IUPAC Name(3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol
SMILESC[C@@](N)(c1sccc1Br)C(F)(F)CO
InChIInChI=1S/C8H10BrF2NOS/c1-7(12,8(10,11)4-13)6-5(9)2-3-14-6/h2-3,13H,4,12H2,1H3/t7-/m1/s1
InChIKeyLONQYKXBZCVFGB-SSDOTTSWSA-N
XLogP2.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,4R)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302980
(R)-N-[(2S,4R)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302982
(2S,4R)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol
CID 90303048
N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90303112
(R)-N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 90303113
(2S,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol
CID 90303191
(2S,4S)-4-amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol
CID 90308209
(2R,4S)-4-amino-4-(4-bromothiophen-2-yl)-1,1,1-trifluoropentan-2-ol
CID 118604378
4-Amino-1,1,1-trifluoro-4-(4-methylthiophen-2-yl)pentan-2-ol
CID 123391992
1-(3-Bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147979
1-(3-Bromothiophen-2-yl)-3-(2,2-difluoroethoxy)propan-1-amine
CID 103148833
2-Amino-2-[5-(trifluoromethyl)thiophen-2-yl]propan-1-ol
CID 129944711

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol?
The IUPAC name of (3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol (CID 130612108) is (3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol is C[C@@](N)(c1sccc1Br)C(F)(F)CO.
What is the InChIKey of (3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol?
The InChIKey is LONQYKXBZCVFGB-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H10BrF2NOS/c1-7(12,8(10,11)4-13)6-5(9)2-3-14-6/h2-3,13H,4,12H2,1H3/t7-/m1/s1.
What are the key properties of (3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol?
(3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol has a molecular weight of 286.14 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-bromothiophen-2-yl)-2,2-difluorobutan-1-ol is sourced from PubChem (CID 130612108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).