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

C13H17ClFNO — CID 171234575

IUPAC(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
SMILESCCOc1c(F)cc([C@@H](N)C2CCC2)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-2-17-13-10(14)6-9(7-11(13)15)12(16)8-4-3-5-8/h6-8,12H,2-5,16H2,1H3/t12-/m0/s1
InChIKeyNKULSENERHWDPY-LBPRGKRZSA-N
MW257.74 g/mol
LogP3.68
Rot. Bonds4

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

(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine (PubChem CID 171234575) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine.

Molecular Properties

Compound Name(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
PubChem CID171234575
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine
SMILESCCOc1c(F)cc([C@@H](N)C2CCC2)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-2-17-13-10(14)6-9(7-11(13)15)12(16)8-4-3-5-8/h6-8,12H,2-5,16H2,1H3/t12-/m0/s1
InChIKeyNKULSENERHWDPY-LBPRGKRZSA-N
XLogP3.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171234582
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethanamine
CID 171234577
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234568
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine
CID 171177883
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171295925
(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropan-1-amine
CID 171313975
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171167483
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentan-1-amine
CID 171234593
(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)-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
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
CID 171295923

Frequently Asked Questions

What is the IUPAC name of (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine?
The IUPAC name of (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine (CID 171234575) is (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine.
What is the SMILES notation for (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine?
The canonical SMILES for (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine is CCOc1c(F)cc([C@@H](N)C2CCC2)cc1Cl.
What is the InChIKey of (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine?
The InChIKey is NKULSENERHWDPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-2-17-13-10(14)6-9(7-11(13)15)12(16)8-4-3-5-8/h6-8,12H,2-5,16H2,1H3/t12-/m0/s1.
What are the key properties of (S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine?
(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclobutylmethanamine has a molecular weight of 257.74 g/mol, XLogP of 3.68, 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)-cyclobutylmethanamine is sourced from PubChem (CID 171234575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).