(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine

C12H15ClFNO — CID 171234577

IUPAC(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
SMILESCCOc1c(F)cc([C@@H](N)C2CC2)cc1Cl
InChIInChI=1S/C12H15ClFNO/c1-2-16-12-9(13)5-8(6-10(12)14)11(15)7-3-4-7/h5-7,11H,2-4,15H2,1H3/t11-/m0/s1
InChIKeyPUJYBWUQHWLYMH-NSHDSACASA-N
MW243.71 g/mol
LogP3.29
Rot. Bonds4

About (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine

(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine (PubChem CID 171234577) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine.

Molecular Properties

Compound Name(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
PubChem CID171234577
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
SMILESCCOc1c(F)cc([C@@H](N)C2CC2)cc1Cl
InChIInChI=1S/C12H15ClFNO/c1-2-16-12-9(13)5-8(6-10(12)14)11(15)7-3-4-7/h5-7,11H,2-4,15H2,1H3/t11-/m0/s1
InChIKeyPUJYBWUQHWLYMH-NSHDSACASA-N
XLogP3.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
CID 171234575
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171234582
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234568
(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine
CID 171313975
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
CID 171295923
(1R,2S)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171265564
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
CID 171234593
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311983
(2S,3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171271254
(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251339
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine
CID 171177883
(1S,2R)-1-amino-1-(3-chloro-4-ethoxy-5-fluorophenyl)hexan-2-ol
CID 171271259

Frequently Asked Questions

What is the IUPAC name of (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine?
The IUPAC name of (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine (CID 171234577) is (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine.
What is the SMILES notation for (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine?
The canonical SMILES for (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine is CCOc1c(F)cc([C@@H](N)C2CC2)cc1Cl.
What is the InChIKey of (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine?
The InChIKey is PUJYBWUQHWLYMH-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-2-16-12-9(13)5-8(6-10(12)14)11(15)7-3-4-7/h5-7,11H,2-4,15H2,1H3/t11-/m0/s1.
What are the key properties of (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine?
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine has a molecular weight of 243.71 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine is sourced from PubChem (CID 171234577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).