(3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol

C12H14F2N2O — CID 171248671

IUPAC(3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol
SMILESCn1cc([C@H](N)C(F)(F)CO)c2ccccc21
InChIInChI=1S/C12H14F2N2O/c1-16-6-9(11(15)12(13,14)7-17)8-4-2-3-5-10(8)16/h2-6,11,17H,7,15H2,1H3/t11-/m0/s1
InChIKeyGQHQRMCLEHMDED-NSHDSACASA-N
MW240.25 g/mol
LogP1.81
Rot. Bonds3

About (3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol

(3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol (PubChem CID 171248671) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol
PubChem CID171248671
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name(3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol
SMILESCn1cc([C@H](N)C(F)(F)CO)c2ccccc21
InChIInChI=1S/C12H14F2N2O/c1-16-6-9(11(15)12(13,14)7-17)8-4-2-3-5-10(8)16/h2-6,11,17H,7,15H2,1H3/t11-/m0/s1
InChIKeyGQHQRMCLEHMDED-NSHDSACASA-N
XLogP1.81
TPSA51.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-2,2-dimethyl-3-(1-methylindol-3-yl)propan-1-ol
CID 171248669
(3R)-3-amino-2,2-dimethyl-3-(1-methylindol-3-yl)propan-1-ol;hydrochloride
CID 171241945
(1R)-2,2,3,3,3-pentafluoro-1-(1-methylindol-3-yl)propan-1-amine;hydrochloride
CID 171312426
(1S)-2,2-dimethyl-1-(1-methylindol-3-yl)propan-1-amine;hydrochloride
CID 171241948
2,2-dimethyl-1-(1-methylindol-3-yl)propane-1,3-diamine
CID 116933418
(1R)-2-amino-1-(1-methylindol-3-yl)ethanol
CID 39238214
1-methyl-3-propan-2-ylindole
CID 10942942
methoxy-(1-methylindol-3-yl)methanamine
CID 116947283
(1S)-3-amino-1-(1-methylindol-3-yl)propan-1-ol
CID 95438673
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
N'-methyl-1-(1-methylindol-3-yl)ethane-1,2-diamine
CID 116932472
3,3,3-trifluoro-N-methyl-2-(1-methylindol-3-yl)propan-1-amine
CID 83920000

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol (CID 171248671) is (3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol is Cn1cc([C@H](N)C(F)(F)CO)c2ccccc21.
What is the InChIKey of (3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol?
The InChIKey is GQHQRMCLEHMDED-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-16-6-9(11(15)12(13,14)7-17)8-4-2-3-5-10(8)16/h2-6,11,17H,7,15H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol?
(3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol has a molecular weight of 240.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-difluoro-3-(1-methylindol-3-yl)propan-1-ol is sourced from PubChem (CID 171248671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).