2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine

C14H21ClFN — CID 102858672

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
SMILESCCNCC(Cc1cccc(Cl)c1F)C(C)C
InChIInChI=1S/C14H21ClFN/c1-4-17-9-12(10(2)3)8-11-6-5-7-13(15)14(11)16/h5-7,10,12,17H,4,8-9H2,1-3H3
InChIKeyDQIDUSRNJQMEGF-UHFFFAOYSA-N
MW257.78 g/mol
LogP3.90
Rot. Bonds6

About 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine

2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine (PubChem CID 102858672) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
PubChem CID102858672
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
SMILESCCNCC(Cc1cccc(Cl)c1F)C(C)C
InChIInChI=1S/C14H21ClFN/c1-4-17-9-12(10(2)3)8-11-6-5-7-13(15)14(11)16/h5-7,10,12,17H,4,8-9H2,1-3H3
InChIKeyDQIDUSRNJQMEGF-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2,3-difluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 62528560
3-(3-chloro-2-fluorophenyl)-N-ethyl-2-(4-fluorophenyl)propan-1-amine
CID 102859054
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-amine
CID 82805455
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 82803053
N-ethyl-2-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine
CID 114348792
1-(3-chloro-2-fluorophenyl)-N-ethyl-3-propylhexan-2-amine
CID 102867344
2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 102858667
1-(3-bromo-2-methylpropyl)-3-chloro-2-fluorobenzene
CID 102863780
1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene
CID 102858323
1-(3-chloro-2-fluorophenyl)butane-2,3-diol
CID 103452798
1-(3-chloro-2-fluorophenyl)-2-(ethylamino)ethanol
CID 114488974
2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 55082719

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine (CID 102858672) is 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine is CCNCC(Cc1cccc(Cl)c1F)C(C)C.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine?
The InChIKey is DQIDUSRNJQMEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-4-17-9-12(10(2)3)8-11-6-5-7-13(15)14(11)16/h5-7,10,12,17H,4,8-9H2,1-3H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine?
2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 102858672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).