2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol

C10H13ClFNO2 — CID 83925234

IUPAC2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol
SMILESNC(CCO)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFNO2/c11-6-2-1-3-7(12)9(6)10(15)8(13)4-5-14/h1-3,8,10,14-15H,4-5,13H2
InChIKeyJBYXRLPQHMDQPV-UHFFFAOYSA-N
MW233.67 g/mol
LogP1.22
Rot. Bonds4

About 2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol

2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol (PubChem CID 83925234) has the molecular formula C10H13ClFNO2 and a molecular weight of 233.67 g/mol. Its IUPAC name is 2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol.

Molecular Properties

Compound Name2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol
PubChem CID83925234
Molecular FormulaC10H13ClFNO2
Molecular Weight233.67 g/mol
Exact Mass233.06
IUPAC Name2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol
SMILESNC(CCO)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C10H13ClFNO2/c11-6-2-1-3-7(12)9(6)10(15)8(13)4-5-14/h1-3,8,10,14-15H,4-5,13H2
InChIKeyJBYXRLPQHMDQPV-UHFFFAOYSA-N
XLogP1.22
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol;hydrochloride
CID 171219710
(4R)-4-amino-4-(2-chloro-6-fluorophenyl)butan-1-ol;hydrochloride
CID 171200181
(1S)-1-(2,6-dichlorophenyl)propane-1,3-diol
CID 90422655
(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol
CID 171161505
(1S)-1-(2-chloro-6-fluorophenyl)-2-fluoroethanamine
CID 124707714
(1S)-1-(2-chloro-6-fluorophenyl)-3-fluoropropan-1-amine
CID 131585694
3-amino-1-(2-chloro-6-fluorophenyl)-2-(3-chlorophenyl)propan-1-ol
CID 65186472
3-(2-chloro-6-fluorophenyl)butan-2-amine
CID 126977015
3-(2-chloro-6-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823544
(1R)-1-(2-chloro-6-fluorophenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171200162
(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)propan-2-ol;hydrochloride
CID 171160070
4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900532

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol?
The IUPAC name of 2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol (CID 83925234) is 2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol.
What is the SMILES notation for 2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol?
The canonical SMILES for 2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol is NC(CCO)C(O)c1c(F)cccc1Cl.
What is the InChIKey of 2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol?
The InChIKey is JBYXRLPQHMDQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO2/c11-6-2-1-3-7(12)9(6)10(15)8(13)4-5-14/h1-3,8,10,14-15H,4-5,13H2.
What are the key properties of 2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol?
2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol has a molecular weight of 233.67 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol is sourced from PubChem (CID 83925234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).