4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine

C11H13ClFN — CID 170495335

IUPAC4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFN/c1-14-7-3-2-4-9-5-6-11(13)10(12)8-9/h2,4-6,8,14H,3,7H2,1H3
InChIKeyMICMHKQWDGTUTP-UHFFFAOYSA-N
MW213.68 g/mol
LogP3.10
Rot. Bonds4

About 4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine

4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine (PubChem CID 170495335) has the molecular formula C11H13ClFN and a molecular weight of 213.68 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
PubChem CID170495335
Molecular FormulaC11H13ClFN
Molecular Weight213.68 g/mol
Exact Mass213.07
IUPAC Name4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFN/c1-14-7-3-2-4-9-5-6-11(13)10(12)8-9/h2,4-6,8,14H,3,7H2,1H3
InChIKeyMICMHKQWDGTUTP-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.68
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495569
4-(4-bromobut-1-enyl)-2-chloro-1-fluorobenzene
CID 170497026
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine
CID 170496133
2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile
CID 170496128
3-chloro-5-[4-(methylamino)but-1-enyl]aniline
CID 170495443
4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496242
4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495263
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
CID 170495653
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496067

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine (CID 170495335) is 4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine is CNCCC=Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine?
The InChIKey is MICMHKQWDGTUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN/c1-14-7-3-2-4-9-5-6-11(13)10(12)8-9/h2,4-6,8,14H,3,7H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine?
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine has a molecular weight of 213.68 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170495335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).