(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine

C16H15ClFNO2 — CID 81370891

IUPAC(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine
SMILESC[C@@H](NCc1cc(Cl)c2c(c1)OCO2)c1ccccc1F
InChIInChI=1S/C16H15ClFNO2/c1-10(12-4-2-3-5-14(12)18)19-8-11-6-13(17)16-15(7-11)20-9-21-16/h2-7,10,19H,8-9H2,1H3/t10-/m1/s1
InChIKeyDRZVHZHHUZTSRZ-SNVBAGLBSA-N
MW307.75 g/mol
LogP4.06
Rot. Bonds4

About (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine

(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine (PubChem CID 81370891) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine
PubChem CID81370891
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine
SMILESC[C@@H](NCc1cc(Cl)c2c(c1)OCO2)c1ccccc1F
InChIInChI=1S/C16H15ClFNO2/c1-10(12-4-2-3-5-14(12)18)19-8-11-6-13(17)16-15(7-11)20-9-21-16/h2-7,10,19H,8-9H2,1H3/t10-/m1/s1
InChIKeyDRZVHZHHUZTSRZ-SNVBAGLBSA-N
XLogP4.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401977
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43217095
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405385
1-(2-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 63051050
N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 114452647
(1R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 104928542
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
N-[(2-chlorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 43178075
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine?
The IUPAC name of (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine (CID 81370891) is (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine?
The canonical SMILES for (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine is C[C@@H](NCc1cc(Cl)c2c(c1)OCO2)c1ccccc1F.
What is the InChIKey of (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine?
The InChIKey is DRZVHZHHUZTSRZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-10(12-4-2-3-5-14(12)18)19-8-11-6-13(17)16-15(7-11)20-9-21-16/h2-7,10,19H,8-9H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine?
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine has a molecular weight of 307.75 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 81370891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).