7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol

C12H14ClF2NO2 — CID 137373488

IUPAC7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
SMILESOCCC1(O)c2cc(Cl)ccc2NCCC1(F)F
InChIInChI=1S/C12H14ClF2NO2/c13-8-1-2-10-9(7-8)11(18,4-6-17)12(14,15)3-5-16-10/h1-2,7,16-18H,3-6H2
InChIKeyXZGIDSOADBXLRH-UHFFFAOYSA-N
MW277.70 g/mol
LogP2.36
Rot. Bonds2

About 7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol

7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol (PubChem CID 137373488) has the molecular formula C12H14ClF2NO2 and a molecular weight of 277.70 g/mol. Its IUPAC name is 7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol.

Molecular Properties

Compound Name7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
PubChem CID137373488
Molecular FormulaC12H14ClF2NO2
Molecular Weight277.70 g/mol
Exact Mass277.07
IUPAC Name7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol
SMILESOCCC1(O)c2cc(Cl)ccc2NCCC1(F)F
InChIInChI=1S/C12H14ClF2NO2/c13-8-1-2-10-9(7-8)11(18,4-6-17)12(14,15)3-5-16-10/h1-2,7,16-18H,3-6H2
InChIKeyXZGIDSOADBXLRH-UHFFFAOYSA-N
XLogP2.36
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-ol
CID 56832777
(2S,4R)-7-chloro-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
CID 49799399
7-Chloro-4-hydroxy-2-vinyl-2,3,4,5-tetrahydro-1-benzazepine
CID 139060613
2-(2-Amino-5-chlorophenyl)-3-(ethylamino)-1,1,1-trifluoropropan-2-ol
CID 21018267
5-Chloro-alpha-(2-chlorophenyl)-2-(2,2,2-trifluoroethylamino)benzyl alcohol
CID 54007111
2-[5-Chloro-2-(methylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 59875246
7-Chloro-5-hydroxy-3-prop-2-enyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 59947958
7-Chloro-3-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 59947962
2-(2-Amino-5-chlorophenyl)-1,1,1-trifluoro-3-(methylamino)propan-2-ol
CID 59947987
2-(2-Amino-5-chlorophenyl)-1,1,1-trifluoro-3-(prop-2-enylamino)propan-2-ol
CID 59947999
[5-chloro-2-[[(E)-3,5-dimethoxyhept-3-enyl]amino]phenyl]-[2-(trifluoromethyl)phenyl]methanol
CID 71084377
2-[5-Chloro-2-(ethylamino)phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 91501198

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol?
The IUPAC name of 7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol (CID 137373488) is 7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol.
What is the SMILES notation for 7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol?
The canonical SMILES for 7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol is OCCC1(O)c2cc(Cl)ccc2NCCC1(F)F.
What is the InChIKey of 7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol?
The InChIKey is XZGIDSOADBXLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO2/c13-8-1-2-10-9(7-8)11(18,4-6-17)12(14,15)3-5-16-10/h1-2,7,16-18H,3-6H2.
What are the key properties of 7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol?
7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol has a molecular weight of 277.70 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,4-difluoro-5-(2-hydroxyethyl)-2,3-dihydro-1H-1-benzazepin-5-ol is sourced from PubChem (CID 137373488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).