1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol

C14H20ClFN2O — CID 15604602

IUPAC1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol
SMILESCC(C)(O)CN(c1ccc(F)c(Cl)c1)[C@H]1CCNC1
InChIInChI=1S/C14H20ClFN2O/c1-14(2,19)9-18(11-5-6-17-8-11)10-3-4-13(16)12(15)7-10/h3-4,7,11,17,19H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyKEWDINBFAOBSHX-NSHDSACASA-N
MW286.78 g/mol
LogP2.42
Rot. Bonds4

About 1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol

1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol (PubChem CID 15604602) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol
PubChem CID15604602
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol
SMILESCC(C)(O)CN(c1ccc(F)c(Cl)c1)[C@H]1CCNC1
InChIInChI=1S/C14H20ClFN2O/c1-14(2,19)9-18(11-5-6-17-8-11)10-3-4-13(16)12(15)7-10/h3-4,7,11,17,19H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyKEWDINBFAOBSHX-NSHDSACASA-N
XLogP2.42
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol?
The IUPAC name of 1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol (CID 15604602) is 1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol is CC(C)(O)CN(c1ccc(F)c(Cl)c1)[C@H]1CCNC1.
What is the InChIKey of 1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol?
The InChIKey is KEWDINBFAOBSHX-NSHDSACASA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-14(2,19)9-18(11-5-6-17-8-11)10-3-4-13(16)12(15)7-10/h3-4,7,11,17,19H,5-6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol?
1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol has a molecular weight of 286.78 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluoro-N-[(3S)-pyrrolidin-3-yl]anilino)-2-methylpropan-2-ol is sourced from PubChem (CID 15604602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).