(1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride

C10H11Cl3F3NO — CID 171237305

IUPAC(1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
SMILESCl.N[C@@H](C[C@H](O)c1cccc(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C10H10Cl2F3NO.ClH/c11-6-3-1-2-5(9(6)12)7(17)4-8(16)10(13,14)15;/h1-3,7-8,17H,4,16H2;1H/t7-,8-;/m0./s1
InChIKeyCTSMYRRWQXRDAP-WSZWBAFRSA-N
MW324.56 g/mol
LogP3.73
Rot. Bonds3

About (1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride

(1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride (PubChem CID 171237305) has the molecular formula C10H11Cl3F3NO and a molecular weight of 324.56 g/mol. Its IUPAC name is (1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
PubChem CID171237305
Molecular FormulaC10H11Cl3F3NO
Molecular Weight324.56 g/mol
Exact Mass322.99
IUPAC Name(1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
SMILESCl.N[C@@H](C[C@H](O)c1cccc(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C10H10Cl2F3NO.ClH/c11-6-3-1-2-5(9(6)12)7(17)4-8(16)10(13,14)15;/h1-3,7-8,17H,4,16H2;1H/t7-,8-;/m0./s1
InChIKeyCTSMYRRWQXRDAP-WSZWBAFRSA-N
XLogP3.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3S)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236881
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237589
(1R,3S)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171236880
(1R,3R)-3-amino-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237818
(1S,3S)-3-amino-4,4,4-trifluoro-1-naphthalen-1-ylbutan-1-ol
CID 171237294
(1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol
CID 171237488
(1R,3R)-3-amino-1-(2,4-dichlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237914
1-(2,3-dichlorophenyl)-3-methylbutan-1-ol
CID 62789609
(1S)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224120
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237893
(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236839
(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237008

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The IUPAC name of (1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride (CID 171237305) is (1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride.
What is the SMILES notation for (1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The canonical SMILES for (1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride is Cl.N[C@@H](C[C@H](O)c1cccc(Cl)c1Cl)C(F)(F)F.
What is the InChIKey of (1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The InChIKey is CTSMYRRWQXRDAP-WSZWBAFRSA-N. The full InChI is InChI=1S/C10H10Cl2F3NO.ClH/c11-6-3-1-2-5(9(6)12)7(17)4-8(16)10(13,14)15;/h1-3,7-8,17H,4,16H2;1H/t7-,8-;/m0./s1.
What are the key properties of (1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
(1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride has a molecular weight of 324.56 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride is sourced from PubChem (CID 171237305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).