(2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine

C13H17ClFN — CID 114489335

IUPAC(2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine
SMILESCCNC/C(=C/c1cccc(Cl)c1F)CC
InChIInChI=1S/C13H17ClFN/c1-3-10(9-16-4-2)8-11-6-5-7-12(14)13(11)15/h5-8,16H,3-4,9H2,1-2H3/b10-8+
InChIKeyDWIOXKKHZHKUNQ-CSKARUKUSA-N
MW241.74 g/mol
LogP3.88
Rot. Bonds5

About (2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine

(2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine (PubChem CID 114489335) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine
PubChem CID114489335
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name(2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine
SMILESCCNC/C(=C/c1cccc(Cl)c1F)CC
InChIInChI=1S/C13H17ClFN/c1-3-10(9-16-4-2)8-11-6-5-7-12(14)13(11)15/h5-8,16H,3-4,9H2,1-2H3/b10-8+
InChIKeyDWIOXKKHZHKUNQ-CSKARUKUSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2,3-dichlorophenyl)methylidene]-N-ethylbutan-1-amine
CID 79330194
2-[(2,3-dichlorophenyl)methylidene]-N-methylbutan-1-amine
CID 79328932
(E)-3-(3-chloro-2-fluorophenyl)-N,2-dimethylprop-2-en-1-amine
CID 114489363
(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-N-ethylbutan-1-amine
CID 81155944
(Z)-3-(3-chloro-2-fluorophenyl)-2-methylprop-2-en-1-ol
CID 114489311
2-[(2-fluorophenyl)methylidene]-N-propylbutan-1-amine
CID 79329556
2-[(2,3-difluorophenyl)methylidene]-N-ethyl-3-methylbutan-1-amine
CID 79339697
2-[(2,3-dichlorophenyl)methylidene]butan-1-ol
CID 79334969
(E)-3-(3-chloro-2-fluorophenyl)-2-methylprop-2-enoic acid
CID 122235620
N-tert-butyl-2-[(2,6-dichlorophenyl)methylidene]butan-1-amine
CID 79329244
1-(3-chloro-2-fluorophenyl)-2-(ethylamino)ethanol
CID 114488974
N-[[2-chloro-6-(3-chloro-2-fluorophenoxy)phenyl]methyl]ethanamine
CID 116689563

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine?
The IUPAC name of (2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine (CID 114489335) is (2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine.
What is the SMILES notation for (2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine?
The canonical SMILES for (2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine is CCNC/C(=C/c1cccc(Cl)c1F)CC.
What is the InChIKey of (2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine?
The InChIKey is DWIOXKKHZHKUNQ-CSKARUKUSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-3-10(9-16-4-2)8-11-6-5-7-12(14)13(11)15/h5-8,16H,3-4,9H2,1-2H3/b10-8+.
What are the key properties of (2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine?
(2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine has a molecular weight of 241.74 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chloro-2-fluorophenyl)methylidene]-N-ethylbutan-1-amine is sourced from PubChem (CID 114489335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).