(2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol

C16H17ClFNO — CID 7085209

IUPAC(2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol
SMILESC[C@@H](CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-12(11-20)19(10-13-5-3-2-4-6-13)14-7-8-16(18)15(17)9-14/h2-9,12,20H,10-11H2,1H3/t12-/m0/s1
InChIKeyGLOVRAPRUKWBAB-LBPRGKRZSA-N
MW293.77 g/mol
LogP3.87
Rot. Bonds5

About (2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol

(2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol (PubChem CID 7085209) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is (2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol
PubChem CID7085209
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name(2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol
SMILESC[C@@H](CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-12(11-20)19(10-13-5-3-2-4-6-13)14-7-8-16(18)15(17)9-14/h2-9,12,20H,10-11H2,1H3/t12-/m0/s1
InChIKeyGLOVRAPRUKWBAB-LBPRGKRZSA-N
XLogP3.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol?
The IUPAC name of (2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol (CID 7085209) is (2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol.
What is the SMILES notation for (2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol?
The canonical SMILES for (2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol is C[C@@H](CO)N(Cc1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol?
The InChIKey is GLOVRAPRUKWBAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-12(11-20)19(10-13-5-3-2-4-6-13)14-7-8-16(18)15(17)9-14/h2-9,12,20H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol?
(2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol has a molecular weight of 293.77 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-benzyl-3-chloro-4-fluoroanilino)propan-1-ol is sourced from PubChem (CID 7085209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).