4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol

C14H21ClFNO — CID 113345013

IUPAC4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
SMILESCC(NCC(C)(C)CCO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H21ClFNO/c1-10(17-9-14(2,3)6-7-18)11-4-5-12(15)13(16)8-11/h4-5,8,10,17-18H,6-7,9H2,1-3H3
InChIKeyRDINTSLAKHESOO-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.54
Rot. Bonds6

About 4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol

4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol (PubChem CID 113345013) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
PubChem CID113345013
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
SMILESCC(NCC(C)(C)CCO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H21ClFNO/c1-10(17-9-14(2,3)6-7-18)11-4-5-12(15)13(16)8-11/h4-5,8,10,17-18H,6-7,9H2,1-3H3
InChIKeyRDINTSLAKHESOO-UHFFFAOYSA-N
XLogP3.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-chloro-3-fluorophenyl)ethylamino]-2,4-dimethylpentan-2-ol
CID 83070022
1-N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 82993925
3,3-dimethyl-4-[1-(4-methylphenyl)ethylamino]butan-1-ol
CID 103787637
5-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 103914694
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83141596
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
(2R)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propan-1-ol
CID 114987165
3,3-dimethyl-4-[1-(4-propylphenyl)ethylamino]butan-1-ol
CID 103787561
N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine
CID 115901843
N-[1-(3-fluoro-4-methylphenyl)ethyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104628810
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82994703
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol
CID 103935786

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol (CID 113345013) is 4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol is CC(NCC(C)(C)CCO)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol?
The InChIKey is RDINTSLAKHESOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-10(17-9-14(2,3)6-7-18)11-4-5-12(15)13(16)8-11/h4-5,8,10,17-18H,6-7,9H2,1-3H3.
What are the key properties of 4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol?
4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol has a molecular weight of 273.78 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-3-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 113345013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).