1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol

C13H19ClFNO — CID 103047748

IUPAC1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)(CN)Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H19ClFNO/c1-12(2,3)13(17,8-16)7-9-6-10(14)4-5-11(9)15/h4-6,17H,7-8,16H2,1-3H3
InChIKeyLSSCDZDKBSZKJR-UHFFFAOYSA-N
MW259.75 g/mol
LogP2.76
Rot. Bonds3

About 1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol

1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol (PubChem CID 103047748) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol
PubChem CID103047748
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)(CN)Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H19ClFNO/c1-12(2,3)13(17,8-16)7-9-6-10(14)4-5-11(9)15/h4-6,17H,7-8,16H2,1-3H3
InChIKeyLSSCDZDKBSZKJR-UHFFFAOYSA-N
XLogP2.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Amino-2-(3-chlorophenyl)propan-2-ol
CID 62009660
1-Amino-3-(3-chloro-4-fluorophenyl)-2-phenylpropan-2-ol
CID 103039138
2-(Aminomethyl)-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-ol
CID 103041893
3-(Aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol
CID 103041894
3-(Aminomethyl)-4-(3-chloro-4-fluorophenyl)-3-phenylbutan-2-ol
CID 103041910
2-(Aminomethyl)-2-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclopentan-1-ol
CID 103041911
2-(Aminomethyl)-2-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 103041912
1-[(3-Chloro-4-fluorophenyl)methyl]-4-(methylamino)cyclohexan-1-ol
CID 103041934
1-(3-Chloro-4-fluorophenyl)-3-(propylamino)propan-2-ol
CID 103041937
4-Amino-1-(3-chloro-4-fluorophenyl)-2-methylbutan-2-ol
CID 103041941
1-(3-Chloro-4-fluorophenyl)-2-methyl-4-(methylamino)butan-2-ol
CID 103041942
1-(3-Chloro-4-fluorophenyl)-2-methyl-4-(propan-2-ylamino)butan-2-ol
CID 103041943

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol (CID 103047748) is 1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)(CN)Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol?
The InChIKey is LSSCDZDKBSZKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-12(2,3)13(17,8-16)7-9-6-10(14)4-5-11(9)15/h4-6,17H,7-8,16H2,1-3H3.
What are the key properties of 1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol?
1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol has a molecular weight of 259.75 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 103047748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).