(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine

C10H10ClF2N — CID 130691292

IUPAC(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H10ClF2N/c1-2-3-10(14)6-4-9(13)7(11)5-8(6)12/h2,4-5,10H,1,3,14H2/t10-/m1/s1
InChIKeyILQFCVBHEDMFFB-SNVBAGLBSA-N
MW217.65 g/mol
LogP3.19
Rot. Bonds3

About (1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine

(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine (PubChem CID 130691292) has the molecular formula C10H10ClF2N and a molecular weight of 217.65 g/mol. Its IUPAC name is (1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine
PubChem CID130691292
Molecular FormulaC10H10ClF2N
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Name(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H10ClF2N/c1-2-3-10(14)6-4-9(13)7(11)5-8(6)12/h2,4-5,10H,1,3,14H2/t10-/m1/s1
InChIKeyILQFCVBHEDMFFB-SNVBAGLBSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 131118917
1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 112693699
(1S)-1-(4-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272750
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
CID 171218552
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
4-[(1R)-1-aminobut-3-enyl]-3-fluorophenol
CID 55292217
(1R)-1-(2-fluoro-4-iodophenyl)but-3-en-1-amine
CID 131151148
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171228893

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine?
The IUPAC name of (1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine (CID 130691292) is (1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine.
What is the SMILES notation for (1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine?
The canonical SMILES for (1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine is C=CC[C@@H](N)c1cc(F)c(Cl)cc1F.
What is the InChIKey of (1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine?
The InChIKey is ILQFCVBHEDMFFB-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H10ClF2N/c1-2-3-10(14)6-4-9(13)7(11)5-8(6)12/h2,4-5,10H,1,3,14H2/t10-/m1/s1.
What are the key properties of (1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine?
(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine has a molecular weight of 217.65 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine is sourced from PubChem (CID 130691292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).