(E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine

C11H13ClFN — CID 103091665

IUPAC(E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine
SMILESC/C(=C\c1ccc(Cl)cc1F)C(C)N
InChIInChI=1S/C11H13ClFN/c1-7(8(2)14)5-9-3-4-10(12)6-11(9)13/h3-6,8H,14H2,1-2H3/b7-5+
InChIKeySIFQQUZXWMKTCJ-FNORWQNLSA-N
MW213.68 g/mol
LogP3.23
Rot. Bonds2

About (E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine

(E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine (PubChem CID 103091665) has the molecular formula C11H13ClFN and a molecular weight of 213.68 g/mol. Its IUPAC name is (E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine
PubChem CID103091665
Molecular FormulaC11H13ClFN
Molecular Weight213.68 g/mol
Exact Mass213.07
IUPAC Name(E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine
SMILESC/C(=C\c1ccc(Cl)cc1F)C(C)N
InChIInChI=1S/C11H13ClFN/c1-7(8(2)14)5-9-3-4-10(12)6-11(9)13/h3-6,8H,14H2,1-2H3/b7-5+
InChIKeySIFQQUZXWMKTCJ-FNORWQNLSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.68
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine
CID 103091698
(2Z)-2-[(4-chloro-2-fluorophenyl)methylidene]-3-methylbutanal
CID 114867367
1-[(Z)-3-bromo-2-methylprop-1-enyl]-4-chloro-2-fluorobenzene
CID 114867400
(E)-4-(2,4-dichlorophenyl)-3-methylbut-3-en-2-ol
CID 103091134
4-chloro-2-fluoro-1-(2-nitroprop-1-enyl)benzene
CID 123795160
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
4-chloro-1-(2-methylprop-1-enyl)-2-methylsulfanylbenzene
CID 142881124
1-(4-chloro-2-fluorophenyl)-2-methylprop-2-en-1-amine
CID 79180085
(1S,2R)-1-amino-1-(4-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171161283
1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine
CID 114885927
(Z)-3-methyl-4-(4-propan-2-ylphenyl)but-3-en-2-amine
CID 103091821
(E)-4-(4-bromo-2-fluorophenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093212

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine?
The IUPAC name of (E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine (CID 103091665) is (E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine is C/C(=C\c1ccc(Cl)cc1F)C(C)N.
What is the InChIKey of (E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine?
The InChIKey is SIFQQUZXWMKTCJ-FNORWQNLSA-N. The full InChI is InChI=1S/C11H13ClFN/c1-7(8(2)14)5-9-3-4-10(12)6-11(9)13/h3-6,8H,14H2,1-2H3/b7-5+.
What are the key properties of (E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine?
(E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine has a molecular weight of 213.68 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-2-amine is sourced from PubChem (CID 103091665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).