(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine

C11H13ClFNO — CID 117331523

IUPAC(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
SMILESCOc1c(F)c(/C=C/CN)cc(C)c1Cl
InChIInChI=1S/C11H13ClFNO/c1-7-6-8(4-3-5-14)10(13)11(15-2)9(7)12/h3-4,6H,5,14H2,1-2H3/b4-3+
InChIKeyAGUFADKDMINLST-ONEGZZNKSA-N
MW229.68 g/mol
LogP2.77
Rot. Bonds3

About (E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine

(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine (PubChem CID 117331523) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
PubChem CID117331523
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
SMILESCOc1c(F)c(/C=C/CN)cc(C)c1Cl
InChIInChI=1S/C11H13ClFNO/c1-7-6-8(4-3-5-14)10(13)11(15-2)9(7)12/h3-4,6H,5,14H2,1-2H3/b4-3+
InChIKeyAGUFADKDMINLST-ONEGZZNKSA-N
XLogP2.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117331527
(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine
CID 117307315
(E)-3-(3-fluoro-2-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285354
(E)-3-(4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117285356
(E)-3-(2-fluoro-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117285336
(E)-3-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]prop-2-en-1-amine
CID 117333667
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203
1-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)ethanamine
CID 117310383
(E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine
CID 117302321
(E)-3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117392432
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
(E)-3-(3-chloro-5-ethyl-2-fluorophenyl)prop-2-en-1-amine
CID 117304732

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine (CID 117331523) is (E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine is COc1c(F)c(/C=C/CN)cc(C)c1Cl.
What is the InChIKey of (E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine?
The InChIKey is AGUFADKDMINLST-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-7-6-8(4-3-5-14)10(13)11(15-2)9(7)12/h3-4,6H,5,14H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine?
(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine has a molecular weight of 229.68 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117331523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).