[3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen

C17H20ClF2NO — CID 158706057

IUPAC[3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen
SMILESN[C@@H](c1ccc(Cl)c(C(=O)c2ccc(F)cc2)c1F)C1CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C17H14ClF2NO.3H2/c18-13-8-7-12(16(21)9-1-2-9)15(20)14(13)17(22)10-3-5-11(19)6-4-10;;;/h3-9,16H,1-2,21H2;3*1H/t16-;;;/m1.../s1
InChIKeyIICWYKXXFAGHTC-UFRNLTNDSA-N
MW327.80 g/mol
LogP5.00
Rot. Bonds4

About [3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen

[3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen (PubChem CID 158706057) has the molecular formula C17H20ClF2NO and a molecular weight of 327.80 g/mol. Its IUPAC name is [3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen.

Molecular Properties

Compound Name[3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen
PubChem CID158706057
Molecular FormulaC17H20ClF2NO
Molecular Weight327.80 g/mol
Exact Mass327.12
IUPAC Name[3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen
SMILESN[C@@H](c1ccc(Cl)c(C(=O)c2ccc(F)cc2)c1F)C1CC1.[H][H].[H][H].[H][H]
InChIInChI=1S/C17H14ClF2NO.3H2/c18-13-8-7-12(16(21)9-1-2-9)15(20)14(13)17(22)10-3-5-11(19)6-4-10;;;/h3-9,16H,1-2,21H2;3*1H/t16-;;;/m1.../s1
InChIKeyIICWYKXXFAGHTC-UFRNLTNDSA-N
XLogP5.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-amino-3-methylphenyl)-[6-chloro-3-(1-cyclopropyl-2-methylpropyl)-2-fluorophenyl]methanone
CID 123633305
(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethanamine
CID 131512229
2-[(R)-amino(cyclopropyl)methyl]-5-fluorobenzoic acid
CID 131869097
(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241068
(3S)-3-[[(R)-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]-cyclopropylmethyl]amino]butanamide;molecular hydrogen
CID 162190195
3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid
CID 162344495
3-[[[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]-cyclopropylmethyl]amino]butanamide
CID 78116848
6-[(S)-amino(cyclopropyl)methyl]-2-bromo-3-chlorophenol
CID 130849466
(R)-(3-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131479406
(R)-(3-chloro-2-fluorophenyl)-piperidin-4-ylmethanamine
CID 171314499
(R)-(2-bromo-4-fluorophenyl)-cyclopropylmethanamine
CID 97290671
4-[(S)-amino(cyclopropyl)methyl]-3-fluorophenol
CID 131064756

Frequently Asked Questions

What is the IUPAC name of [3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen?
The IUPAC name of [3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen (CID 158706057) is [3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen.
What is the SMILES notation for [3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen?
The canonical SMILES for [3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen is N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(F)cc2)c1F)C1CC1.[H][H].[H][H].[H][H].
What is the InChIKey of [3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen?
The InChIKey is IICWYKXXFAGHTC-UFRNLTNDSA-N. The full InChI is InChI=1S/C17H14ClF2NO.3H2/c18-13-8-7-12(16(21)9-1-2-9)15(20)14(13)17(22)10-3-5-11(19)6-4-10;;;/h3-9,16H,1-2,21H2;3*1H/t16-;;;/m1.../s1.
What are the key properties of [3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen?
[3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen has a molecular weight of 327.80 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen is sourced from PubChem (CID 158706057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).