(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine

C10H11ClFNO — CID 117307315

IUPAC(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine
SMILESCOc1c(/C=C/CN)ccc(Cl)c1F
InChIInChI=1S/C10H11ClFNO/c1-14-10-7(3-2-6-13)4-5-8(11)9(10)12/h2-5H,6,13H2,1H3/b3-2+
InChIKeyOEQNIWSRISSRGB-NSCUHMNNSA-N
MW215.66 g/mol
LogP2.46
Rot. Bonds3

About (E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine

(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine (PubChem CID 117307315) has the molecular formula C10H11ClFNO and a molecular weight of 215.66 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine
PubChem CID117307315
Molecular FormulaC10H11ClFNO
Molecular Weight215.66 g/mol
Exact Mass215.05
IUPAC Name(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine
SMILESCOc1c(/C=C/CN)ccc(Cl)c1F
InChIInChI=1S/C10H11ClFNO/c1-14-10-7(3-2-6-13)4-5-8(11)9(10)12/h2-5H,6,13H2,1H3/b3-2+
InChIKeyOEQNIWSRISSRGB-NSCUHMNNSA-N
XLogP2.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117285356
(E)-3-(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117331527
(E)-3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117331523
3-(3-chloro-2-fluorophenyl)prop-2-en-1-amine
CID 169463183
(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117432746
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203
3-(3-chloro-2,6-difluorophenyl)prop-2-en-1-amine
CID 131272725
(E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine
CID 117351511
(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-fluoro-2-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285354
6-[(E)-3-aminoprop-1-enyl]-2-methoxy-3-(trifluoromethyl)phenol
CID 117369568

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine (CID 117307315) is (E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine is COc1c(/C=C/CN)ccc(Cl)c1F.
What is the InChIKey of (E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine?
The InChIKey is OEQNIWSRISSRGB-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11ClFNO/c1-14-10-7(3-2-6-13)4-5-8(11)9(10)12/h2-5H,6,13H2,1H3/b3-2+.
What are the key properties of (E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine?
(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine has a molecular weight of 215.66 g/mol, XLogP of 2.46, 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-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117307315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).